2-[6-methyl-5-[4-[3-(4-pentan-3-ylpiperazin-1-yl)phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

C31H34F3N7O — CID 58563292

IUPAC2-[6-methyl-5-[4-[3-(4-pentan-3-ylpiperazin-1-yl)phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCCC(CC)N1CCN(c2cccc(-c3cn(-c4cc(CC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1
InChIInChI=1S/C31H34F3N7O/c1-4-25(5-2)39-11-13-40(14-12-39)26-8-6-7-23(17-26)28-20-41(38-37-28)29-15-22(19-36-21(29)3)16-30(42)27-18-24(9-10-35-27)31(32,33)34/h6-10,15,17-20,25H,4-5,11-14,16H2,1-3H3
InChIKeyOWCDEKJBDXTTQT-UHFFFAOYSA-N
MW577.66 g/mol
LogP5.79
Rot. Bonds9

About 2-[6-methyl-5-[4-[3-(4-pentan-3-ylpiperazin-1-yl)phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

2-[6-methyl-5-[4-[3-(4-pentan-3-ylpiperazin-1-yl)phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58563292) has the molecular formula C31H34F3N7O and a molecular weight of 577.66 g/mol. Its IUPAC name is 2-[6-methyl-5-[4-[3-(4-pentan-3-ylpiperazin-1-yl)phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-methyl-5-[4-[3-(4-pentan-3-ylpiperazin-1-yl)phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID58563292
Molecular FormulaC31H34F3N7O
Molecular Weight577.66 g/mol
Exact Mass577.28
IUPAC Name2-[6-methyl-5-[4-[3-(4-pentan-3-ylpiperazin-1-yl)phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCCC(CC)N1CCN(c2cccc(-c3cn(-c4cc(CC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1
InChIInChI=1S/C31H34F3N7O/c1-4-25(5-2)39-11-13-40(14-12-39)26-8-6-7-23(17-26)28-20-41(38-37-28)29-15-22(19-36-21(29)3)16-30(42)27-18-24(9-10-35-27)31(32,33)34/h6-10,15,17-20,25H,4-5,11-14,16H2,1-3H3
InChIKeyOWCDEKJBDXTTQT-UHFFFAOYSA-N
XLogP5.79
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[6-methyl-5-[4-[3-(4-pentan-3-ylpiperazin-1-yl)phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone with MolForge

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Related Compounds

N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72548669
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-methyltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72548917
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72549149
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 91937614
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(4-prop-1-en-2-yltriazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 91937638
3-amino-N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 91937645
3-amino-N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 91937648
1-(4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)phenyl)propan-1-one
CID 45484897
N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(triazol-2-yl)benzamide
CID 145967701
N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)pyridin-3-yl]triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 53464345
N-[3-[1-(5-methyltriazol-1-yl)propan-2-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 139350973
N-[3-[(2S)-1-(5-methyltriazol-1-yl)propan-2-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 139360377

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-5-[4-[3-(4-pentan-3-ylpiperazin-1-yl)phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[6-methyl-5-[4-[3-(4-pentan-3-ylpiperazin-1-yl)phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58563292) is 2-[6-methyl-5-[4-[3-(4-pentan-3-ylpiperazin-1-yl)phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-methyl-5-[4-[3-(4-pentan-3-ylpiperazin-1-yl)phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[6-methyl-5-[4-[3-(4-pentan-3-ylpiperazin-1-yl)phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is CCC(CC)N1CCN(c2cccc(-c3cn(-c4cc(CC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1.
What is the InChIKey of 2-[6-methyl-5-[4-[3-(4-pentan-3-ylpiperazin-1-yl)phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is OWCDEKJBDXTTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N7O/c1-4-25(5-2)39-11-13-40(14-12-39)26-8-6-7-23(17-26)28-20-41(38-37-28)29-15-22(19-36-21(29)3)16-30(42)27-18-24(9-10-35-27)31(32,33)34/h6-10,15,17-20,25H,4-5,11-14,16H2,1-3H3.
What are the key properties of 2-[6-methyl-5-[4-[3-(4-pentan-3-ylpiperazin-1-yl)phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
2-[6-methyl-5-[4-[3-(4-pentan-3-ylpiperazin-1-yl)phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 577.66 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-5-[4-[3-(4-pentan-3-ylpiperazin-1-yl)phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58563292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).