2-[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide

C29H29Cl2F8N5O3 — CID 159192083

About 2-[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide

2-[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 159192083) has the molecular formula C29H29Cl2F8N5O3 and a molecular weight of 718.47 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 159192083
• Molecular Formula: C29H29Cl2F8N5O3
• Molecular Weight: 718.47 g/mol
• Exact Mass: 717.15
• IUPAC Name: 2-[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: CC(C)(C(=O)NCc1ccc(Cl)c(NC2=Nc3nc(OCC(F)F)c(C(=O)NC4CCC(C(F)(F)F)CC4)cc3C2)c1Cl)C(F)(F)F
• InChI: InChI=1S/C29H29Cl2F8N5O3/c1-27(2,29(37,38)39)26(46)40-11-13-3-8-18(30)22(21(13)31)42-20-10-14-9-17(25(44-23(14)43-20)47-12-19(32)33)24(45)41-16-6-4-15(5-7-16)28(34,35)36/h3,8-9,15-16,19H,4-7,10-12H2,1-2H3,(H,40,46)(H,41,45)(H,42,43,44)
• InChIKey: KOFFSPRTHVZFCY-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 104.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.47
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of 2-[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 159192083) is 2-[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for 2-[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for 2-[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide is CC(C)(C(=O)NCc1ccc(Cl)c(NC2=Nc3nc(OCC(F)F)c(C(=O)NC4CCC(C(F)(F)F)CC4)cc3C2)c1Cl)C(F)(F)F.

What is the InChIKey of 2-[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is KOFFSPRTHVZFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2F8N5O3/c1-27(2,29(37,38)39)26(46)40-11-13-3-8-18(30)22(21(13)31)42-20-10-14-9-17(25(44-23(14)43-20)47-12-19(32)33)24(45)41-16-6-4-15(5-7-16)28(34,35)36/h3,8-9,15-16,19H,4-7,10-12H2,1-2H3,(H,40,46)(H,41,45)(H,42,43,44).

What are the key properties of 2-[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide?

2-[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 718.47 g/mol, XLogP of 7.79, 9 rotatable bonds, 3 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-trifluoro-2,2-dimethylpropanoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 159192083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).