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Ivacaftor/Tezacaftor

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Also known as: Ivacaftor regimen with tezacaftor, 1969264-35-4, Ivacaftor / tezacaftor, Tezacaftor / ivacaftor, Tezacaftor and ivacaftor, Ivacaftor and tezacaftor

Molecular Formula

C₅₀H₅₅F₃N₄O₉

Molecular Weight

913.0 g/mol

InChI Key

NETGOEWJJZQLCO-PKLMIRHRSA-N

1 2D Structure

Ivacaftor/Tezacaftor

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide

2.1.2 InChI

InChI=1S/C26H27F3N2O6.C24H28N2O3/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20;1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35);7-13,27H,1-6H3,(H,25,28)(H,26,29)/t16-;/m1./s1

2.1.3 InChI Key

NETGOEWJJZQLCO-PKLMIRHRSA-N

2.1.4 Canonical SMILES

CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C.CC(C)(CO)C1=CC2=CC(=C(C=C2N1CC(CO)O)F)NC(=O)C3(CC3)C4=CC5=C(C=C4)OC(O5)(F)F

2.1.5 Isomeric SMILES

CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C.CC(C)(CO)C1=CC2=CC(=C(C=C2N1C[C@H](CO)O)F)NC(=O)C3(CC3)C4=CC5=C(C=C4)OC(O5)(F)F

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Symdeko

2. Tezacaftor - Ivacaftor

3. Tezacaftor And Ivacaftor

4. Tezacaftor, Ivacaftor Drug Combination

5. Tezacaftor; Ivacaftor

2.2.2 Depositor-Supplied Synonyms

1. Ivacaftor Regimen With Tezacaftor

2. 1969264-35-4

3. Ivacaftor / Tezacaftor

4. Tezacaftor / Ivacaftor

5. Tezacaftor And Ivacaftor

6. Ivacaftor And Tezacaftor

7. Tezacaftor Mixture With Ivacaftor

8. Dtxsid401027914

9. 3-quinolinecarboxamide, N-(2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl)-1,4-dihydro-4-oxo-, Mixture With 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-n-(1-((2r)-2,3-dihydroxypropyl)-6-fluoro-2-(2-hydroxy-1,1-dimethylethyl)-1h-indol-5-yl)cyclopropanecarboxamide

2.3 Create Date

2014-02-10

3 Chemical and Physical Properties

Molecular Formula	C₅₀H₅₅F₃N₄O₉
Molecular Weight	913.0 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	12
Exact Mass	912.39211383 g/mol
Monoisotopic Mass	912.39211383 g/mol
Topological Polar Surface Area	192 Å²
Heavy Atom Count	66
Formal Charge	0
Complexity	1530
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Drug and Medication Information

4.1 Drug Indication

Symkevi is indicated in a combination regimen with ivacaftor tablets for the treatment of patients with cystic fibrosis (CF) aged 6 years and older who are homozygous for the F508del mutation or who are heterozygous for the F508del mutation and have one of the following mutations in the cystic fibrosis transmembrane conductance regulator (CFTR) gene: P67L, R117C, L206W, R352Q, A455E, D579G, 711+3AG, S945L, S977F, R1070W, D1152H, 2789+5GA, 3272 26AG, and 3849+10kbCT.

5 Pharmacology and Biochemistry

5.1 ATC Code

R07AX31

R - Respiratory system

R07 - Other respiratory system products

R07A - Other respiratory system products

R07AX - Other respiratory system products

R07AX31 - Ivacaftor and tezacaftor