5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-[[(2S)-2-hydroxypropanoyl]amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

C29H29ClF2N6O4 — CID 146172912

About 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-[[(2S)-2-hydroxypropanoyl]amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-[[(2S)-2-hydroxypropanoyl]amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 146172912) has the molecular formula C29H29ClF2N6O4 and a molecular weight of 599.04 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-[[(2S)-2-hydroxypropanoyl]amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-[[(2S)-2-hydroxypropanoyl]amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 146172912
• Molecular Formula: C29H29ClF2N6O4
• Molecular Weight: 599.04 g/mol
• Exact Mass: 598.19
• IUPAC Name: 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-[[(2S)-2-hydroxypropanoyl]amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• SMILES: C[C@H](O)C(=O)Nc1ccc(-n2c(=O)n(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3ccccc32)cn1
• InChI: InChI=1S/C29H29ClF2N6O4/c1-16(39)27(40)36-24-11-10-20(14-33-24)38-23-5-3-2-4-22(23)37(29(38)42)15-17-6-8-19(9-7-17)35-28(41)21-12-18(30)13-34-25(21)26(31)32/h2-5,10-14,16-17,19,26,39H,6-9,15H2,1H3,(H,35,41)(H,33,36,40)/t16-,17?,19?/m0/s1
• InChIKey: LGLSZTSWVNTTGQ-MUYFXNHWSA-N
• XLogP: 4.48
• TPSA: 131.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.04
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-[[(2S)-2-hydroxypropanoyl]amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-[[(2S)-2-hydroxypropanoyl]amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 146172912) is 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-[[(2S)-2-hydroxypropanoyl]amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-[[(2S)-2-hydroxypropanoyl]amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-[[(2S)-2-hydroxypropanoyl]amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is C[C@H](O)C(=O)Nc1ccc(-n2c(=O)n(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3ccccc32)cn1.

What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-[[(2S)-2-hydroxypropanoyl]amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The InChIKey is LGLSZTSWVNTTGQ-MUYFXNHWSA-N. The full InChI is InChI=1S/C29H29ClF2N6O4/c1-16(39)27(40)36-24-11-10-20(14-33-24)38-23-5-3-2-4-22(23)37(29(38)42)15-17-6-8-19(9-7-17)35-28(41)21-12-18(30)13-34-25(21)26(31)32/h2-5,10-14,16-17,19,26,39H,6-9,15H2,1H3,(H,35,41)(H,33,36,40)/t16-,17?,19?/m0/s1.

What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-[[(2S)-2-hydroxypropanoyl]amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-[[(2S)-2-hydroxypropanoyl]amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 599.04 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-[[(2S)-2-hydroxypropanoyl]amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 146172912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).