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

C28H32F3N9O — CID 45254297

IUPAC5-[4-(1,5-dimethylpyrazol-4-yl)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(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2C)CC1
InChIInChI=1S/C28H32F3N9O/c1-6-38-7-9-39(10-8-38)25-13-21(12-23(17(25)2)28(29,30)31)34-27(41)20-11-26(18(3)32-14-20)40-16-24(35-36-40)22-15-33-37(5)19(22)4/h11-16H,6-10H2,1-5H3,(H,34,41)
InChIKeyNFFQAPVOGVSBGM-UHFFFAOYSA-N
MW567.62 g/mol
LogP4.40
Rot. Bonds6

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

5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 45254297) has the molecular formula C28H32F3N9O and a molecular weight of 567.62 g/mol. Its IUPAC name is 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
PubChem CID45254297
Molecular FormulaC28H32F3N9O
Molecular Weight567.62 g/mol
Exact Mass567.27
IUPAC Name5-[4-(1,5-dimethylpyrazol-4-yl)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(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2C)CC1
InChIInChI=1S/C28H32F3N9O/c1-6-38-7-9-39(10-8-38)25-13-21(12-23(17(25)2)28(29,30)31)34-27(41)20-11-26(18(3)32-14-20)40-16-24(35-36-40)22-15-33-37(5)19(22)4/h11-16H,6-10H2,1-5H3,(H,34,41)
InChIKeyNFFQAPVOGVSBGM-UHFFFAOYSA-N
XLogP4.40
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 45254297) is 5-[4-(1,5-dimethylpyrazol-4-yl)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-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-(1,5-dimethylpyrazol-4-yl)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(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2C)CC1.
What is the InChIKey of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is NFFQAPVOGVSBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N9O/c1-6-38-7-9-39(10-8-38)25-13-21(12-23(17(25)2)28(29,30)31)34-27(41)20-11-26(18(3)32-14-20)40-16-24(35-36-40)22-15-33-37(5)19(22)4/h11-16H,6-10H2,1-5H3,(H,34,41).
What are the key properties of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 567.62 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 45254297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).