2-[5-[3-[[4-[[5-chloro-2-(difluoromethyl)pyridine-3-carbonyl]amino]cyclohexyl]methyl]-2-oxobenzimidazol-1-yl]-2-pyridinyl]ethyl carbamate

C29H29ClF2N6O4 — CID 175081506

About 2-[5-[3-[[4-[[5-chloro-2-(difluoromethyl)pyridine-3-carbonyl]amino]cyclohexyl]methyl]-2-oxobenzimidazol-1-yl]-2-pyridinyl]ethyl carbamate

2-[5-[3-[[4-[[5-chloro-2-(difluoromethyl)pyridine-3-carbonyl]amino]cyclohexyl]methyl]-2-oxobenzimidazol-1-yl]-2-pyridinyl]ethyl carbamate (PubChem CID 175081506) has the molecular formula C29H29ClF2N6O4 and a molecular weight of 599.04 g/mol. Its IUPAC name is 2-[5-[3-[[4-[[5-chloro-2-(difluoromethyl)pyridine-3-carbonyl]amino]cyclohexyl]methyl]-2-oxobenzimidazol-1-yl]-2-pyridinyl]ethyl carbamate.

Molecular Properties

• Compound Name: 2-[5-[3-[[4-[[5-chloro-2-(difluoromethyl)pyridine-3-carbonyl]amino]cyclohexyl]methyl]-2-oxobenzimidazol-1-yl]-2-pyridinyl]ethyl carbamate
• PubChem CID: 175081506
• Molecular Formula: C29H29ClF2N6O4
• Molecular Weight: 599.04 g/mol
• Exact Mass: 598.19
• IUPAC Name: 2-[5-[3-[[4-[[5-chloro-2-(difluoromethyl)pyridine-3-carbonyl]amino]cyclohexyl]methyl]-2-oxobenzimidazol-1-yl]-2-pyridinyl]ethyl carbamate
• SMILES: NC(=O)OCCc1ccc(-n2c(=O)n(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3ccccc32)cn1
• InChI: InChI=1S/C29H29ClF2N6O4/c30-18-13-22(25(26(31)32)35-14-18)27(39)36-20-7-5-17(6-8-20)16-37-23-3-1-2-4-24(23)38(29(37)41)21-10-9-19(34-15-21)11-12-42-28(33)40/h1-4,9-10,13-15,17,20,26H,5-8,11-12,16H2,(H2,33,40)(H,36,39)
• InChIKey: QRFCZOQQCIBLRU-UHFFFAOYSA-N
• XLogP: 4.80
• 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	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[[4-[[5-chloro-2-(difluoromethyl)pyridine-3-carbonyl]amino]cyclohexyl]methyl]-2-oxobenzimidazol-1-yl]-2-pyridinyl]ethyl carbamate?

The IUPAC name of 2-[5-[3-[[4-[[5-chloro-2-(difluoromethyl)pyridine-3-carbonyl]amino]cyclohexyl]methyl]-2-oxobenzimidazol-1-yl]-2-pyridinyl]ethyl carbamate (CID 175081506) is 2-[5-[3-[[4-[[5-chloro-2-(difluoromethyl)pyridine-3-carbonyl]amino]cyclohexyl]methyl]-2-oxobenzimidazol-1-yl]-2-pyridinyl]ethyl carbamate.

What is the SMILES notation for 2-[5-[3-[[4-[[5-chloro-2-(difluoromethyl)pyridine-3-carbonyl]amino]cyclohexyl]methyl]-2-oxobenzimidazol-1-yl]-2-pyridinyl]ethyl carbamate?

The canonical SMILES for 2-[5-[3-[[4-[[5-chloro-2-(difluoromethyl)pyridine-3-carbonyl]amino]cyclohexyl]methyl]-2-oxobenzimidazol-1-yl]-2-pyridinyl]ethyl carbamate is NC(=O)OCCc1ccc(-n2c(=O)n(CC3CCC(NC(=O)c4cc(Cl)cnc4C(F)F)CC3)c3ccccc32)cn1.

What is the InChIKey of 2-[5-[3-[[4-[[5-chloro-2-(difluoromethyl)pyridine-3-carbonyl]amino]cyclohexyl]methyl]-2-oxobenzimidazol-1-yl]-2-pyridinyl]ethyl carbamate?

The InChIKey is QRFCZOQQCIBLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N6O4/c30-18-13-22(25(26(31)32)35-14-18)27(39)36-20-7-5-17(6-8-20)16-37-23-3-1-2-4-24(23)38(29(37)41)21-10-9-19(34-15-21)11-12-42-28(33)40/h1-4,9-10,13-15,17,20,26H,5-8,11-12,16H2,(H2,33,40)(H,36,39).

What are the key properties of 2-[5-[3-[[4-[[5-chloro-2-(difluoromethyl)pyridine-3-carbonyl]amino]cyclohexyl]methyl]-2-oxobenzimidazol-1-yl]-2-pyridinyl]ethyl carbamate?

2-[5-[3-[[4-[[5-chloro-2-(difluoromethyl)pyridine-3-carbonyl]amino]cyclohexyl]methyl]-2-oxobenzimidazol-1-yl]-2-pyridinyl]ethyl carbamate has a molecular weight of 599.04 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[[4-[[5-chloro-2-(difluoromethyl)pyridine-3-carbonyl]amino]cyclohexyl]methyl]-2-oxobenzimidazol-1-yl]-2-pyridinyl]ethyl carbamate is sourced from PubChem (CID 175081506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).