N-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C29H33F3N10O — CID 91216297

IUPACN-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1N1CC(c2cncc(NC3CC(N4CCN(C)CC4)C3)c2)N=N1
InChIInChI=1S/C29H33F3N10O/c1-18-27(13-23(16-35-18)37-28(43)25-10-20(3-4-34-25)29(30,31)32)42-17-26(38-39-42)19-9-22(15-33-14-19)36-21-11-24(12-21)41-7-5-40(2)6-8-41/h3-4,9-10,13-16,21,24,26,36H,5-8,11-12,17H2,1-2H3,(H,37,43)
InChIKeyVPQDHVLWHXVDEJ-UHFFFAOYSA-N
MW594.65 g/mol
LogP4.57
Rot. Bonds7

About N-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 91216297) has the molecular formula C29H33F3N10O and a molecular weight of 594.65 g/mol. Its IUPAC name is N-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID91216297
Molecular FormulaC29H33F3N10O
Molecular Weight594.65 g/mol
Exact Mass594.28
IUPAC NameN-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1N1CC(c2cncc(NC3CC(N4CCN(C)CC4)C3)c2)N=N1
InChIInChI=1S/C29H33F3N10O/c1-18-27(13-23(16-35-18)37-28(43)25-10-20(3-4-34-25)29(30,31)32)42-17-26(38-39-42)19-9-22(15-33-14-19)36-21-11-24(12-21)41-7-5-40(2)6-8-41/h3-4,9-10,13-16,21,24,26,36H,5-8,11-12,17H2,1-2H3,(H,37,43)
InChIKeyVPQDHVLWHXVDEJ-UHFFFAOYSA-N
XLogP4.57
TPSA114.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

2-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58563494
N-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 70903032
N-[6-methyl-5-[4-[5-[methyl-(1-propan-2-ylpiperidin-4-yl)amino]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 70903006
N-[5-[4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)pyrazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 165113845
N-[6-methyl-5-[4-[5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 70902972
N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 71203273
N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 167147884
4-(cycloheptylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109217173
4-(cyclopropylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 109202033
5-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109186547
N-[4-methyl-3-(2-trimethylsilylethynyl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 164572625
N-(3-fluoro-4-methyl-5-nitrophenyl)-4-(trifluoromethyl)pyridine-2-carboxamide
CID 164905465

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 91216297) is N-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1N1CC(c2cncc(NC3CC(N4CCN(C)CC4)C3)c2)N=N1.
What is the InChIKey of N-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is VPQDHVLWHXVDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N10O/c1-18-27(13-23(16-35-18)37-28(43)25-10-20(3-4-34-25)29(30,31)32)42-17-26(38-39-42)19-9-22(15-33-14-19)36-21-11-24(12-21)41-7-5-40(2)6-8-41/h3-4,9-10,13-16,21,24,26,36H,5-8,11-12,17H2,1-2H3,(H,37,43).
What are the key properties of N-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 594.65 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[4-[5-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-3-pyridinyl]-4,5-dihydrotriazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 91216297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).