2-[[(1S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-(oxetan-2-ylmethyl)-N-(4-pentan-2-yloxybutan-2-yl)benzimidazole-5-carboxamide

C41H50FN7O4 — CID 178135862

About 2-[[(1S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-(oxetan-2-ylmethyl)-N-(4-pentan-2-yloxybutan-2-yl)benzimidazole-5-carboxamide

2-[[(1S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-(oxetan-2-ylmethyl)-N-(4-pentan-2-yloxybutan-2-yl)benzimidazole-5-carboxamide (PubChem CID 178135862) has the molecular formula C41H50FN7O4 and a molecular weight of 723.89 g/mol. Its IUPAC name is 2-[[(1S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-(oxetan-2-ylmethyl)-N-(4-pentan-2-yloxybutan-2-yl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-(oxetan-2-ylmethyl)-N-(4-pentan-2-yloxybutan-2-yl)benzimidazole-5-carboxamide
• PubChem CID: 178135862
• Molecular Formula: C41H50FN7O4
• Molecular Weight: 723.89 g/mol
• Exact Mass: 723.39
• IUPAC Name: 2-[[(1S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-(oxetan-2-ylmethyl)-N-(4-pentan-2-yloxybutan-2-yl)benzimidazole-5-carboxamide
• SMILES: CCCC(C)OCCC(C)NC(=O)c1ccc2nc(CN3CCC4C[C@H]3CN4c3cccc(OCc4ccc(C#N)cc4F)n3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C41H50FN7O4/c1-4-6-28(3)51-17-14-27(2)44-41(50)30-11-12-36-37(20-30)49(24-34-15-18-52-34)39(45-36)25-47-16-13-32-21-33(47)23-48(32)38-7-5-8-40(46-38)53-26-31-10-9-29(22-43)19-35(31)42/h5,7-12,19-20,27-28,32-34H,4,6,13-18,21,23-26H2,1-3H3,(H,44,50)/t27?,28?,32?,33-,34?/m0/s1
• InChIKey: XELMIMCGLAZJGW-OTCQGHIPSA-N
• XLogP: 6.38
• TPSA: 117.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.89
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-(oxetan-2-ylmethyl)-N-(4-pentan-2-yloxybutan-2-yl)benzimidazole-5-carboxamide?

The IUPAC name of 2-[[(1S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-(oxetan-2-ylmethyl)-N-(4-pentan-2-yloxybutan-2-yl)benzimidazole-5-carboxamide (CID 178135862) is 2-[[(1S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-(oxetan-2-ylmethyl)-N-(4-pentan-2-yloxybutan-2-yl)benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[[(1S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-(oxetan-2-ylmethyl)-N-(4-pentan-2-yloxybutan-2-yl)benzimidazole-5-carboxamide?

The canonical SMILES for 2-[[(1S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-(oxetan-2-ylmethyl)-N-(4-pentan-2-yloxybutan-2-yl)benzimidazole-5-carboxamide is CCCC(C)OCCC(C)NC(=O)c1ccc2nc(CN3CCC4C[C@H]3CN4c3cccc(OCc4ccc(C#N)cc4F)n3)n(CC3CCO3)c2c1.

What is the InChIKey of 2-[[(1S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-(oxetan-2-ylmethyl)-N-(4-pentan-2-yloxybutan-2-yl)benzimidazole-5-carboxamide?

The InChIKey is XELMIMCGLAZJGW-OTCQGHIPSA-N. The full InChI is InChI=1S/C41H50FN7O4/c1-4-6-28(3)51-17-14-27(2)44-41(50)30-11-12-36-37(20-30)49(24-34-15-18-52-34)39(45-36)25-47-16-13-32-21-33(47)23-48(32)38-7-5-8-40(46-38)53-26-31-10-9-29(22-43)19-35(31)42/h5,7-12,19-20,27-28,32-34H,4,6,13-18,21,23-26H2,1-3H3,(H,44,50)/t27?,28?,32?,33-,34?/m0/s1.

What are the key properties of 2-[[(1S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-(oxetan-2-ylmethyl)-N-(4-pentan-2-yloxybutan-2-yl)benzimidazole-5-carboxamide?

2-[[(1S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-(oxetan-2-ylmethyl)-N-(4-pentan-2-yloxybutan-2-yl)benzimidazole-5-carboxamide has a molecular weight of 723.89 g/mol, XLogP of 6.38, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-(oxetan-2-ylmethyl)-N-(4-pentan-2-yloxybutan-2-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 178135862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).