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

C29H29ClF2N6O4 — CID 146172581

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

N-[4-[[3-[6-(1-amino-1-oxopropan-2-yl)oxy-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide (PubChem CID 146172581) has the molecular formula C29H29ClF2N6O4 and a molecular weight of 599.04 g/mol. Its IUPAC name is N-[4-[[3-[6-(1-amino-1-oxopropan-2-yl)oxy-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-[6-(1-amino-1-oxopropan-2-yl)oxy-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide
• PubChem CID: 146172581
• Molecular Formula: C29H29ClF2N6O4
• Molecular Weight: 599.04 g/mol
• Exact Mass: 598.19
• IUPAC Name: N-[4-[[3-[6-(1-amino-1-oxopropan-2-yl)oxy-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide
• SMILES: CC(Oc1ccc(-n2c(=O)n(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3ccccc32)cn1)C(N)=O
• InChI: InChI=1S/C29H29ClF2N6O4/c1-16(27(33)39)42-24-11-10-20(14-34-24)38-23-5-3-2-4-22(23)37(29(38)41)15-17-6-8-19(9-7-17)36-28(40)21-12-18(30)13-35-25(21)26(31)32/h2-5,10-14,16-17,19,26H,6-9,15H2,1H3,(H2,33,39)(H,36,40)
• InChIKey: LVXUCWXSVIFCBY-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 134.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.04
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[[3-[6-(1-amino-1-oxopropan-2-yl)oxy-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide (CID 146172581) is N-[4-[[3-[6-(1-amino-1-oxopropan-2-yl)oxy-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[[3-[6-(1-amino-1-oxopropan-2-yl)oxy-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide is CC(Oc1ccc(-n2c(=O)n(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3ccccc32)cn1)C(N)=O.

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

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

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

N-[4-[[3-[6-(1-amino-1-oxopropan-2-yl)oxy-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide has a molecular weight of 599.04 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[6-(1-amino-1-oxopropan-2-yl)oxy-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146172581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).