5-[4-(5-amino-3-pyridinyl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

C28H30F3N9O — CID 70903010

IUPAC5-[4-(5-amino-3-pyridinyl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILESCCN1CCN(c2cc(NC(=O)c3cnc(C)c(-n4cc(-c5cncc(N)c5)nn4)c3)cc(C(F)(F)F)c2C)CC1
InChIInChI=1S/C28H30F3N9O/c1-4-38-5-7-39(8-6-38)25-12-22(11-23(17(25)2)28(29,30)31)35-27(41)20-10-26(18(3)34-14-20)40-16-24(36-37-40)19-9-21(32)15-33-13-19/h9-16H,4-8,32H2,1-3H3,(H,35,41)
InChIKeyCOVSZZKHKBDQMA-UHFFFAOYSA-N
MW565.60 g/mol
LogP4.34
Rot. Bonds6

About 5-[4-(5-amino-3-pyridinyl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

5-[4-(5-amino-3-pyridinyl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 70903010) has the molecular formula C28H30F3N9O and a molecular weight of 565.60 g/mol. Its IUPAC name is 5-[4-(5-amino-3-pyridinyl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-(5-amino-3-pyridinyl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
PubChem CID70903010
Molecular FormulaC28H30F3N9O
Molecular Weight565.60 g/mol
Exact Mass565.25
IUPAC Name5-[4-(5-amino-3-pyridinyl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILESCCN1CCN(c2cc(NC(=O)c3cnc(C)c(-n4cc(-c5cncc(N)c5)nn4)c3)cc(C(F)(F)F)c2C)CC1
InChIInChI=1S/C28H30F3N9O/c1-4-38-5-7-39(8-6-38)25-12-22(11-23(17(25)2)28(29,30)31)35-27(41)20-10-26(18(3)34-14-20)40-16-24(36-37-40)19-9-21(32)15-33-13-19/h9-16H,4-8,32H2,1-3H3,(H,35,41)
InChIKeyCOVSZZKHKBDQMA-UHFFFAOYSA-N
XLogP4.34
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.60
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyridin-3-yltriazol-1-yl)pyridine-3-carboxamide
CID 90335018
1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide
CID 53465034
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 70903013
N-[5-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethoxy)benzamide
CID 70903014
N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enylidene]amino]prop-2-enamide
CID 89084451
N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methylpyridine-3-carboxamide
CID 58563259
6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)pyridine-3-carboxamide
CID 58563202
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 58563342
N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
CID 58563327
6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
CID 58563570
1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
CID 58366574
N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
CID 58563415

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-amino-3-pyridinyl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-[4-(5-amino-3-pyridinyl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 70903010) is 5-[4-(5-amino-3-pyridinyl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[4-(5-amino-3-pyridinyl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-(5-amino-3-pyridinyl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is CCN1CCN(c2cc(NC(=O)c3cnc(C)c(-n4cc(-c5cncc(N)c5)nn4)c3)cc(C(F)(F)F)c2C)CC1.
What is the InChIKey of 5-[4-(5-amino-3-pyridinyl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is COVSZZKHKBDQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N9O/c1-4-38-5-7-39(8-6-38)25-12-22(11-23(17(25)2)28(29,30)31)35-27(41)20-10-26(18(3)34-14-20)40-16-24(36-37-40)19-9-21(32)15-33-13-19/h9-16H,4-8,32H2,1-3H3,(H,35,41).
What are the key properties of 5-[4-(5-amino-3-pyridinyl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
5-[4-(5-amino-3-pyridinyl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 565.60 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-amino-3-pyridinyl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 70903010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).