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

C27H25Cl2F8N5O3 — CID 148959225

IUPAC2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESO=C(CC(F)(F)F)NCc1ccc(Cl)c(NC2=Nc3nc(OCC(F)F)c(C(=O)NC4CCC(C(F)(F)F)CC4)cc3C2)c1Cl
InChIInChI=1S/C27H25Cl2F8N5O3/c28-17-6-1-12(10-38-20(43)9-26(32,33)34)21(29)22(17)40-19-8-13-7-16(25(42-23(13)41-19)45-11-18(30)31)24(44)39-15-4-2-14(3-5-15)27(35,36)37/h1,6-7,14-15,18H,2-5,8-11H2,(H,38,43)(H,39,44)(H,40,41,42)
InChIKeyPRMAXYIUUGFMBS-UHFFFAOYSA-N
MW690.42 g/mol
LogP7.15
Rot. Bonds9

About 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)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-trifluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 148959225) has the molecular formula C27H25Cl2F8N5O3 and a molecular weight of 690.42 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID148959225
Molecular FormulaC27H25Cl2F8N5O3
Molecular Weight690.42 g/mol
Exact Mass689.12
IUPAC Name2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESO=C(CC(F)(F)F)NCc1ccc(Cl)c(NC2=Nc3nc(OCC(F)F)c(C(=O)NC4CCC(C(F)(F)F)CC4)cc3C2)c1Cl
InChIInChI=1S/C27H25Cl2F8N5O3/c28-17-6-1-12(10-38-20(43)9-26(32,33)34)21(29)22(17)40-19-8-13-7-16(25(42-23(13)41-19)45-11-18(30)31)24(44)39-15-4-2-14(3-5-15)27(35,36)37/h1,6-7,14-15,18H,2-5,8-11H2,(H,38,43)(H,39,44)(H,40,41,42)
InChIKeyPRMAXYIUUGFMBS-UHFFFAOYSA-N
XLogP7.15
TPSA104.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.42
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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Related Compounds

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
2-[2,6-dichloro-3-[[(1-methylcyclopropanecarbonyl)amino]methyl]anilino]-5-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 88565930
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
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
5-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-[4-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 88565884
2-[2,6-dichloro-3-[[(2-cyclopropylacetyl)amino]methyl]anilino]-5-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 56836667
tert-butyl N-[[2,4-dichloro-3-[[6-(2,2-difluoroethoxy)-5-[(4-fluorocyclohexyl)carbamoyl]-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]carbamate
CID 137477327
2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
CID 88539190
2-[5-[[(2-cyclopropylacetyl)amino]methyl]-2-(trifluoromethyl)anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 88864249
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 123792307
2-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-(trifluoromethyl)anilino]-5-(2,2-difluoroethoxy)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 88864198
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 67978823

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)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-trifluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 148959225) is 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)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-trifluoropropanoylamino)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-trifluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide is O=C(CC(F)(F)F)NCc1ccc(Cl)c(NC2=Nc3nc(OCC(F)F)c(C(=O)NC4CCC(C(F)(F)F)CC4)cc3C2)c1Cl.
What is the InChIKey of 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is PRMAXYIUUGFMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F8N5O3/c28-17-6-1-12(10-38-20(43)9-26(32,33)34)21(29)22(17)40-19-8-13-7-16(25(42-23(13)41-19)45-11-18(30)31)24(44)39-15-4-2-14(3-5-15)27(35,36)37/h1,6-7,14-15,18H,2-5,8-11H2,(H,38,43)(H,39,44)(H,40,41,42).
What are the key properties of 2-[2,6-dichloro-3-[(3,3,3-trifluoropropanoylamino)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-trifluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 690.42 g/mol, XLogP of 7.15, 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-trifluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-[4-(trifluoromethyl)cyclohexyl]-3H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 148959225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).