2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide

C29H34ClF5N6O3 — CID 86669297

About 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide

2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 86669297) has the molecular formula C29H34ClF5N6O3 and a molecular weight of 645.07 g/mol. Its IUPAC name is 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 86669297
• Molecular Formula: C29H34ClF5N6O3
• Molecular Weight: 645.07 g/mol
• Exact Mass: 644.23
• IUPAC Name: 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: Cn1c(Nc2cc(CNC(=O)C(C)(C)C)ccc2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)nc21
• InChI: InChI=1S/C29H34ClF5N6O3/c1-28(2,3)26(43)36-13-15-5-10-19(30)20(11-15)38-27-39-21-12-18(25(44-14-22(31)32)40-23(21)41(27)4)24(42)37-17-8-6-16(7-9-17)29(33,34)35/h5,10-12,16-17,22H,6-9,13-14H2,1-4H3,(H,36,43)(H,37,42)(H,38,39)
• InChIKey: NYZHPYOYUDVXOJ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 110.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.07
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide (CID 86669297) is 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide is Cn1c(Nc2cc(CNC(=O)C(C)(C)C)ccc2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(OCC(F)F)nc21.

What is the InChIKey of 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is NYZHPYOYUDVXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF5N6O3/c1-28(2,3)26(43)36-13-15-5-10-19(30)20(11-15)38-27-39-21-12-18(25(44-14-22(31)32)40-23(21)41(27)4)24(42)37-17-8-6-16(7-9-17)29(33,34)35/h5,10-12,16-17,22H,6-9,13-14H2,1-4H3,(H,36,43)(H,37,42)(H,38,39).

What are the key properties of 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide?

2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 645.07 g/mol, XLogP of 6.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 86669297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).