1-(2-fluoroethyl)-N-[(4-methylcyclohexyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C26H29F4N3O — CID 167552272

IUPAC1-(2-fluoroethyl)-N-[(4-methylcyclohexyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCC1CCC(CNC(=O)c2cn(CCF)c3nccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1
InChIInChI=1S/C26H29F4N3O/c1-17-2-4-19(5-3-17)15-32-25(34)22-16-33(13-11-27)24-23(22)20(10-12-31-24)14-18-6-8-21(9-7-18)26(28,29)30/h6-10,12,16-17,19H,2-5,11,13-15H2,1H3,(H,32,34)
InChIKeyRDMIZVOQNWBLIV-UHFFFAOYSA-N
MW475.53 g/mol
LogP6.17
Rot. Bonds7

About 1-(2-fluoroethyl)-N-[(4-methylcyclohexyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

1-(2-fluoroethyl)-N-[(4-methylcyclohexyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 167552272) has the molecular formula C26H29F4N3O and a molecular weight of 475.53 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-N-[(4-methylcyclohexyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-(2-fluoroethyl)-N-[(4-methylcyclohexyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID167552272
Molecular FormulaC26H29F4N3O
Molecular Weight475.53 g/mol
Exact Mass475.22
IUPAC Name1-(2-fluoroethyl)-N-[(4-methylcyclohexyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCC1CCC(CNC(=O)c2cn(CCF)c3nccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1
InChIInChI=1S/C26H29F4N3O/c1-17-2-4-19(5-3-17)15-32-25(34)22-16-33(13-11-27)24-23(22)20(10-12-31-24)14-18-6-8-21(9-7-18)26(28,29)30/h6-10,12,16-17,19H,2-5,11,13-15H2,1H3,(H,32,34)
InChIKeyRDMIZVOQNWBLIV-UHFFFAOYSA-N
XLogP6.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 167610348
sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide
CID 167711947
[(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate
CID 155739230
methyl 4-[[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 155402700
N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 16895340
N-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)benzamide
CID 106124320
N-[(4-methylcyclohexyl)methyl]-1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxamide;methyl formate
CID 143893711
methyl 4-[[[2-ethyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 121281386
N-[(4-ethylcyclohexyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 48861592
N-[(4-methylcyclohexyl)methyl]pyridine-2-carboxamide
CID 142228338
2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide
CID 143467098
2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide;methylcyclopropane;1-methylsulfanylpropane
CID 143467097

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-N-[(4-methylcyclohexyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 1-(2-fluoroethyl)-N-[(4-methylcyclohexyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 167552272) is 1-(2-fluoroethyl)-N-[(4-methylcyclohexyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-(2-fluoroethyl)-N-[(4-methylcyclohexyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 1-(2-fluoroethyl)-N-[(4-methylcyclohexyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is CC1CCC(CNC(=O)c2cn(CCF)c3nccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.
What is the InChIKey of 1-(2-fluoroethyl)-N-[(4-methylcyclohexyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is RDMIZVOQNWBLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N3O/c1-17-2-4-19(5-3-17)15-32-25(34)22-16-33(13-11-27)24-23(22)20(10-12-31-24)14-18-6-8-21(9-7-18)26(28,29)30/h6-10,12,16-17,19H,2-5,11,13-15H2,1H3,(H,32,34).
What are the key properties of 1-(2-fluoroethyl)-N-[(4-methylcyclohexyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
1-(2-fluoroethyl)-N-[(4-methylcyclohexyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-N-[(4-methylcyclohexyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 167552272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).