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

C26H29F3N8O2 — CID 45255701

IUPAC5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILESCOc1c(CNC(C)C)cc(C(F)(F)F)cc1NC(=O)c1cnc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C26H29F3N8O2/c1-14(2)30-10-17-7-19(26(27,28)29)9-21(24(17)39-6)33-25(38)18-8-23(15(3)31-11-18)37-13-22(34-35-37)20-12-32-36(5)16(20)4/h7-9,11-14,30H,10H2,1-6H3,(H,33,38)
InChIKeyZGWHCKRQXGTKJL-UHFFFAOYSA-N
MW542.57 g/mol
LogP4.46
Rot. Bonds8

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

5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 45255701) has the molecular formula C26H29F3N8O2 and a molecular weight of 542.57 g/mol. Its IUPAC name is 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
PubChem CID45255701
Molecular FormulaC26H29F3N8O2
Molecular Weight542.57 g/mol
Exact Mass542.24
IUPAC Name5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILESCOc1c(CNC(C)C)cc(C(F)(F)F)cc1NC(=O)c1cnc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C26H29F3N8O2/c1-14(2)30-10-17-7-19(26(27,28)29)9-21(24(17)39-6)33-25(38)18-8-23(15(3)31-11-18)37-13-22(34-35-37)20-12-32-36(5)16(20)4/h7-9,11-14,30H,10H2,1-6H3,(H,33,38)
InChIKeyZGWHCKRQXGTKJL-UHFFFAOYSA-N
XLogP4.46
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 54.46
H-Bond Donors ≤ 52
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]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 45255701) is 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(propan-2-ylamino)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-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is COc1c(CNC(C)C)cc(C(F)(F)F)cc1NC(=O)c1cnc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1.
What is the InChIKey of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is ZGWHCKRQXGTKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O2/c1-14(2)30-10-17-7-19(26(27,28)29)9-21(24(17)39-6)33-25(38)18-8-23(15(3)31-11-18)37-13-22(34-35-37)20-12-32-36(5)16(20)4/h7-9,11-14,30H,10H2,1-6H3,(H,33,38).
What are the key properties of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 542.57 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 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-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 45255701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).