3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxamide

C31H31ClFN9O3 — CID 169090496

About 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxamide

3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 169090496) has the molecular formula C31H31ClFN9O3 and a molecular weight of 632.10 g/mol. Its IUPAC name is 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxamide
• PubChem CID: 169090496
• Molecular Formula: C31H31ClFN9O3
• Molecular Weight: 632.10 g/mol
• Exact Mass: 631.22
• IUPAC Name: 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxamide
• SMILES: NC(=O)c1nc(-c2cc3nc(CN4CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC4)n(C[C@@H]4CCO4)c3cn2)n[nH]1
• InChI: InChI=1S/C31H31ClFN9O3/c32-20-5-4-19(22(33)12-20)17-45-28-3-1-2-23(37-28)18-6-9-41(10-7-18)16-27-36-24-13-25(30-38-31(29(34)43)40-39-30)35-14-26(24)42(27)15-21-8-11-44-21/h1-5,12-14,18,21H,6-11,15-17H2,(H2,34,43)(H,38,39,40)/t21-/m0/s1
• InChIKey: BWAMNWDDZSWNKN-NRFANRHFSA-N
• XLogP: 4.25
• TPSA: 149.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.10
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxamide?

The IUPAC name of 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxamide (CID 169090496) is 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxamide.

What is the SMILES notation for 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxamide?

The canonical SMILES for 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxamide is NC(=O)c1nc(-c2cc3nc(CN4CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC4)n(C[C@@H]4CCO4)c3cn2)n[nH]1.

What is the InChIKey of 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxamide?

The InChIKey is BWAMNWDDZSWNKN-NRFANRHFSA-N. The full InChI is InChI=1S/C31H31ClFN9O3/c32-20-5-4-19(22(33)12-20)17-45-28-3-1-2-23(37-28)18-6-9-41(10-7-18)16-27-36-24-13-25(30-38-31(29(34)43)40-39-30)35-14-26(24)42(27)15-21-8-11-44-21/h1-5,12-14,18,21H,6-11,15-17H2,(H2,34,43)(H,38,39,40)/t21-/m0/s1.

What are the key properties of 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxamide?

3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 632.10 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 169090496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).