1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[4-[(2S)-2-(5-chloropyridin-2-yl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2.1.2 InChI

InChI=1S/C31H31ClN4O5/c1-31(27-8-6-21(32)16-33-27)40-26-4-2-3-23(29(26)41-31)19-9-12-35(13-10-19)18-28-34-24-7-5-20(30(37)38)15-25(24)36(28)17-22-11-14-39-22/h2-8,15-16,19,22H,9-14,17-18H2,1H3,(H,37,38)/t22-,31-/m0/s1

2.1.3 InChI Key

SVPYZAJTWFQTSM-UGDMGKLASA-N

2.1.4 Canonical SMILES

CC1(OC2=CC=CC(=C2O1)C3CCN(CC3)CC4=NC5=C(N4CC6CCO6)C=C(C=C5)C(=O)O)C7=NC=C(C=C7)Cl

2.1.5 Isomeric SMILES

C[C@@]1(OC2=CC=CC(=C2O1)C3CCN(CC3)CC4=NC5=C(N4C[C@@H]6CCO6)C=C(C=C5)C(=O)O)C7=NC=C(C=C7)Cl

2.2 Other Identifiers

2.2.1 UNII

YI10W1K93A

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Lotiglipron [usan]

2. Yi10w1k93a

3. Schembl22009794

4. Bdbm450633

5. Us10676465, Example 10

6. Pf-07081532

7. 1h-benzimidazole-6-carboxylic Acid, 2-[[4-[(2s)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-piperidinyl]methyl]-1-[(2s)-2-oxetanylmethyl]-

8. 2-({4-[(s)-2-(5-chloropyridin-2-yl)-2-methylbenzo[1,3]dioxol-4-yl]piperidin-1-yl}methyl)-1-{[(s)-oxetan-2-yl]methyl}-1h-benzimidazole-6-carboxylic Acid

9. 2401892-75-7

2.4 Create Date

2020-06-27

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₃₁ClN₄O₅
Molecular Weight	575.1 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	98.9
Heavy Atom Count	41
Formal Charge	0
Complexity	938
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Lotiglipron

Lotiglipron

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