2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-N-[[4-(trifluoromethyl)cyclohexylidene]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide

C27H24Cl2F8N6O3 — CID 123315072

About 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-N-[[4-(trifluoromethyl)cyclohexylidene]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide

2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-N-[[4-(trifluoromethyl)cyclohexylidene]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 123315072) has the molecular formula C27H24Cl2F8N6O3 and a molecular weight of 703.42 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-N-[[4-(trifluoromethyl)cyclohexylidene]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-N-[[4-(trifluoromethyl)cyclohexylidene]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 123315072
• Molecular Formula: C27H24Cl2F8N6O3
• Molecular Weight: 703.42 g/mol
• Exact Mass: 702.12
• IUPAC Name: 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-N-[[4-(trifluoromethyl)cyclohexylidene]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: O=C(CC(F)(F)F)NCc1ccc(Cl)c(Nc2nc3nc(OCC(F)F)c(C(=O)NC=C4CCC(C(F)(F)F)CC4)cc3[nH]2)c1Cl
• InChI: InChI=1S/C27H24Cl2F8N6O3/c28-16-6-3-13(10-38-19(44)8-26(32,33)34)20(29)21(16)41-25-40-17-7-15(24(42-22(17)43-25)46-11-18(30)31)23(45)39-9-12-1-4-14(5-2-12)27(35,36)37/h3,6-7,9,14,18H,1-2,4-5,8,10-11H2,(H,38,44)(H,39,45)(H2,40,41,42,43)/b12-9-
• InChIKey: ZUOISQLHYWOORY-XFXZXTDPSA-N
• XLogP: 7.59
• TPSA: 121.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.42
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-N-[[4-(trifluoromethyl)cyclohexylidene]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-N-[[4-(trifluoromethyl)cyclohexylidene]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide (CID 123315072) is 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-N-[[4-(trifluoromethyl)cyclohexylidene]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-N-[[4-(trifluoromethyl)cyclohexylidene]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-N-[[4-(trifluoromethyl)cyclohexylidene]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide is O=C(CC(F)(F)F)NCc1ccc(Cl)c(Nc2nc3nc(OCC(F)F)c(C(=O)NC=C4CCC(C(F)(F)F)CC4)cc3[nH]2)c1Cl.

What is the InChIKey of 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-N-[[4-(trifluoromethyl)cyclohexylidene]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is ZUOISQLHYWOORY-XFXZXTDPSA-N. The full InChI is InChI=1S/C27H24Cl2F8N6O3/c28-16-6-3-13(10-38-19(44)8-26(32,33)34)20(29)21(16)41-25-40-17-7-15(24(42-22(17)43-25)46-11-18(30)31)23(45)39-9-12-1-4-14(5-2-12)27(35,36)37/h3,6-7,9,14,18H,1-2,4-5,8,10-11H2,(H,38,44)(H,39,45)(H2,40,41,42,43)/b12-9-.

What are the key properties of 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-N-[[4-(trifluoromethyl)cyclohexylidene]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide?

2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-N-[[4-(trifluoromethyl)cyclohexylidene]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 703.42 g/mol, XLogP of 7.59, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-5-(2,2-difluoroethoxy)-N-[[4-(trifluoromethyl)cyclohexylidene]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 123315072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).