5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C28H32F3N9O — CID 45254298

IUPAC5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(N3CCN(C(C)C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H32F3N9O/c1-17(2)38-6-8-39(9-7-38)23-12-21(28(29,30)31)11-22(13-23)34-27(41)20-10-26(18(3)32-14-20)40-16-25(35-36-40)24-15-33-37(5)19(24)4/h10-17H,6-9H2,1-5H3,(H,34,41)
InChIKeyFLPDSLLFLSIJHK-UHFFFAOYSA-N
MW567.62 g/mol
LogP4.48
Rot. Bonds6

About 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 45254298) 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]-6-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID45254298
Molecular FormulaC28H32F3N9O
Molecular Weight567.62 g/mol
Exact Mass567.27
IUPAC Name5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(N3CCN(C(C)C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H32F3N9O/c1-17(2)38-6-8-39(9-7-38)23-12-21(28(29,30)31)11-22(13-23)34-27(41)20-10-26(18(3)32-14-20)40-16-25(35-36-40)24-15-33-37(5)19(24)4/h10-17H,6-9H2,1-5H3,(H,34,41)
InChIKeyFLPDSLLFLSIJHK-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 45254298) is 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(N3CCN(C(C)C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is FLPDSLLFLSIJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N9O/c1-17(2)38-6-8-39(9-7-38)23-12-21(28(29,30)31)11-22(13-23)34-27(41)20-10-26(18(3)32-14-20)40-16-25(35-36-40)24-15-33-37(5)19(24)4/h10-17H,6-9H2,1-5H3,(H,34,41).
What are the key properties of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 567.62 g/mol, XLogP of 4.48, 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]-6-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 45254298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).