6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide

C35H41F3N6O3 — CID 166680364

IUPAC6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ccccc1-c1ccc(N2CCN(C(=O)C3CNc4c3cccc4C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@H]2CCN(C)C2)n1
InChIInChI=1S/C35H41F3N6O3/c1-4-23-21-43(34(46)26-19-39-31-24(26)10-8-11-27(31)35(36,37)38)17-18-44(23)29-14-13-28(25-9-6-7-12-30(25)47-5-2)41-32(29)33(45)40-22-15-16-42(3)20-22/h6-14,22-23,26,39H,4-5,15-21H2,1-3H3,(H,40,45)/t22-,23+,26?/m0/s1
InChIKeyFTMHFZXYXJHSSG-MXKXXCEUSA-N
MW650.75 g/mol
LogP5.24
Rot. Bonds8

About 6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide

6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 166680364) has the molecular formula C35H41F3N6O3 and a molecular weight of 650.75 g/mol. Its IUPAC name is 6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
PubChem CID166680364
Molecular FormulaC35H41F3N6O3
Molecular Weight650.75 g/mol
Exact Mass650.32
IUPAC Name6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCCOc1ccccc1-c1ccc(N2CCN(C(=O)C3CNc4c3cccc4C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@H]2CCN(C)C2)n1
InChIInChI=1S/C35H41F3N6O3/c1-4-23-21-43(34(46)26-19-39-31-24(26)10-8-11-27(31)35(36,37)38)17-18-44(23)29-14-13-28(25-9-6-7-12-30(25)47-5-2)41-32(29)33(45)40-22-15-16-42(3)20-22/h6-14,22-23,26,39H,4-5,15-21H2,1-3H3,(H,40,45)/t22-,23+,26?/m0/s1
InChIKeyFTMHFZXYXJHSSG-MXKXXCEUSA-N
XLogP5.24
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.75
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
CID 166680362
6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
CID 146361710
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
CID 146361242
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]-N-(1-methylpyrrolidin-3-yl)pyridine-2-carboxamide
CID 160588499
(1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
CID 151302137
benzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 170325019
6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 146361405
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide
CID 146361406
[(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
CID 151346584
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-N-[(1-methylazetidin-3-yl)methyl]pyridine-2-carboxamide
CID 146361251
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
CID 146361207
N-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
CID 146361287

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide (CID 166680364) is 6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide is CCOc1ccccc1-c1ccc(N2CCN(C(=O)C3CNc4c3cccc4C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@H]2CCN(C)C2)n1.
What is the InChIKey of 6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
The InChIKey is FTMHFZXYXJHSSG-MXKXXCEUSA-N. The full InChI is InChI=1S/C35H41F3N6O3/c1-4-23-21-43(34(46)26-19-39-31-24(26)10-8-11-27(31)35(36,37)38)17-18-44(23)29-14-13-28(25-9-6-7-12-30(25)47-5-2)41-32(29)33(45)40-22-15-16-42(3)20-22/h6-14,22-23,26,39H,4-5,15-21H2,1-3H3,(H,40,45)/t22-,23+,26?/m0/s1.
What are the key properties of 6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide?
6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 650.75 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 166680364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).