(4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid

C30H28FN5O3 — CID 162737808

About (4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid

(4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid (PubChem CID 162737808) has the molecular formula C30H28FN5O3 and a molecular weight of 525.58 g/mol. Its IUPAC name is (4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid
• PubChem CID: 162737808
• Molecular Formula: C30H28FN5O3
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.22
• IUPAC Name: (4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(C3CCN([C@@H]4CCCn5c4nc4ccc(C(=O)O)cc45)CC3)n2)c(F)c1
• InChI: InChI=1S/C30H28FN5O3/c31-23-15-19(17-32)6-7-22(23)18-39-28-5-1-3-24(33-28)20-10-13-35(14-11-20)26-4-2-12-36-27-16-21(30(37)38)8-9-25(27)34-29(26)36/h1,3,5-9,15-16,20,26H,2,4,10-14,18H2,(H,37,38)/t26-/m1/s1
• InChIKey: MPJYZBAUWLXMQK-AREMUKBSSA-N
• XLogP: 5.43
• TPSA: 104.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid?

The IUPAC name of (4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid (CID 162737808) is (4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid.

What is the SMILES notation for (4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid?

The canonical SMILES for (4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid is N#Cc1ccc(COc2cccc(C3CCN([C@@H]4CCCn5c4nc4ccc(C(=O)O)cc45)CC3)n2)c(F)c1.

What is the InChIKey of (4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid?

The InChIKey is MPJYZBAUWLXMQK-AREMUKBSSA-N. The full InChI is InChI=1S/C30H28FN5O3/c31-23-15-19(17-32)6-7-22(23)18-39-28-5-1-3-24(33-28)20-10-13-35(14-11-20)26-4-2-12-36-27-16-21(30(37)38)8-9-25(27)34-29(26)36/h1,3,5-9,15-16,20,26H,2,4,10-14,18H2,(H,37,38)/t26-/m1/s1.

What are the key properties of (4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid?

(4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid has a molecular weight of 525.58 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid is sourced from PubChem (CID 162737808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).