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

C30H28FN5O3 — CID 164708910

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

(3S)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-3-carboxylic acid (PubChem CID 164708910) has the molecular formula C30H28FN5O3 and a molecular weight of 525.58 g/mol. Its IUPAC name is (3S)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-3-carboxylic acid
• PubChem CID: 164708910
• Molecular Formula: C30H28FN5O3
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.22
• IUPAC Name: (3S)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-3-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(C3CCN(C4c5nc6ccccc6n5CC[C@@H]4C(=O)O)CC3)n2)c(F)c1
• InChI: InChI=1S/C30H28FN5O3/c31-23-16-19(17-32)8-9-21(23)18-39-27-7-3-5-24(33-27)20-10-13-35(14-11-20)28-22(30(37)38)12-15-36-26-6-2-1-4-25(26)34-29(28)36/h1-9,16,20,22,28H,10-15,18H2,(H,37,38)/t22-,28?/m0/s1
• InChIKey: LRCCVIZZDIQXQY-XYXHBKGXSA-N
• XLogP: 5.05
• 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	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-3-carboxylic acid (CID 164708910) is (3S)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-3-carboxylic acid.

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

The canonical SMILES for (3S)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-3-carboxylic acid is N#Cc1ccc(COc2cccc(C3CCN(C4c5nc6ccccc6n5CC[C@@H]4C(=O)O)CC3)n2)c(F)c1.

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

The InChIKey is LRCCVIZZDIQXQY-XYXHBKGXSA-N. The full InChI is InChI=1S/C30H28FN5O3/c31-23-16-19(17-32)8-9-21(23)18-39-27-7-3-5-24(33-27)20-10-13-35(14-11-20)28-22(30(37)38)12-15-36-26-6-2-1-4-25(26)34-29(28)36/h1-9,16,20,22,28H,10-15,18H2,(H,37,38)/t22-,28?/m0/s1.

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

(3S)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-3-carboxylic acid has a molecular weight of 525.58 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-3-carboxylic acid is sourced from PubChem (CID 164708910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).