5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine

C30H39F5N6 — CID 166079901

IUPAC5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine
SMILESCN(/C=C1/C(C(F)(F)F)=CC(CN2CCC(C)(F)CC2)=CN1C)C1=CC(F)CC(C(c2nncn2C)C2CCC2)=C1
InChIInChI=1S/C30H39F5N6/c1-29(32)8-10-41(11-9-29)17-20-12-25(30(33,34)35)26(39(3)16-20)18-38(2)24-14-22(13-23(31)15-24)27(21-6-5-7-21)28-37-36-19-40(28)4/h12,14-16,18-19,21,23,27H,5-11,13,17H2,1-4H3/b26-18-
InChIKeyGWFYIUXSKJRNHU-ITYLOYPMSA-N
MW578.67 g/mol
LogP6.17
Rot. Bonds7

About 5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine

5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine (PubChem CID 166079901) has the molecular formula C30H39F5N6 and a molecular weight of 578.67 g/mol. Its IUPAC name is 5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine
PubChem CID166079901
Molecular FormulaC30H39F5N6
Molecular Weight578.67 g/mol
Exact Mass578.32
IUPAC Name5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine
SMILESCN(/C=C1/C(C(F)(F)F)=CC(CN2CCC(C)(F)CC2)=CN1C)C1=CC(F)CC(C(c2nncn2C)C2CCC2)=C1
InChIInChI=1S/C30H39F5N6/c1-29(32)8-10-41(11-9-29)17-20-12-25(30(33,34)35)26(39(3)16-20)18-38(2)24-14-22(13-23(31)15-24)27(21-6-5-7-21)28-37-36-19-40(28)4/h12,14-16,18-19,21,23,27H,5-11,13,17H2,1-4H3/b26-18-
InChIKeyGWFYIUXSKJRNHU-ITYLOYPMSA-N
XLogP6.17
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine with MolForge

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Related Compounds

3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile
CID 166079665
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-8-(trifluoromethyl)-6-[(1S)-2,2,2-trifluoro-1-[(3S)-3-methylpiperidin-1-yl]ethyl]imidazo[1,5-a]pyridin-3-one
CID 166079850
5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine;ethene
CID 166079900
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2S)-2-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079936
6-[(4,4-Difluoro-3-methylpiperidin-1-yl)methyl]-2-[5-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]cyclohexa-1,3-dien-1-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080016
3-[3-[6-[(4,4-Difluoro-3-methylpiperidin-1-yl)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 166080216
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 167186989
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 167187009
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 178155558
2-[3-[(S)-cyclobutyl-(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 178155566
2-[3-[(S)-cyclobutyl-[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 178155704
2-[5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydropyridin-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 178155809

Frequently Asked Questions

What is the IUPAC name of 5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine (CID 166079901) is 5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine is CN(/C=C1/C(C(F)(F)F)=CC(CN2CCC(C)(F)CC2)=CN1C)C1=CC(F)CC(C(c2nncn2C)C2CCC2)=C1.
What is the InChIKey of 5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine?
The InChIKey is GWFYIUXSKJRNHU-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H39F5N6/c1-29(32)8-10-41(11-9-29)17-20-12-25(30(33,34)35)26(39(3)16-20)18-38(2)24-14-22(13-23(31)15-24)27(21-6-5-7-21)28-37-36-19-40(28)4/h12,14-16,18-19,21,23,27H,5-11,13,17H2,1-4H3/b26-18-.
What are the key properties of 5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine?
5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine has a molecular weight of 578.67 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 166079901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).