N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide

C26H30F3N9O — CID 45254299

IUPACN-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C26H30F3N9O/c1-16-24(38-15-23(33-34-38)22-14-31-37(6)17(22)2)9-18(13-30-16)25(39)32-20-10-19(26(27,28)29)11-21(12-20)36(5)8-7-35(3)4/h9-15H,7-8H2,1-6H3,(H,32,39)
InChIKeyPARXONOOMZEPPU-UHFFFAOYSA-N
MW541.58 g/mol
LogP3.95
Rot. Bonds8

About N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide

N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide (PubChem CID 45254299) has the molecular formula C26H30F3N9O and a molecular weight of 541.58 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
PubChem CID45254299
Molecular FormulaC26H30F3N9O
Molecular Weight541.58 g/mol
Exact Mass541.25
IUPAC NameN-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C26H30F3N9O/c1-16-24(38-15-23(33-34-38)22-14-31-37(6)17(22)2)9-18(13-30-16)25(39)32-20-10-19(26(27,28)29)11-21(12-20)36(5)8-7-35(3)4/h9-15H,7-8H2,1-6H3,(H,32,39)
InChIKeyPARXONOOMZEPPU-UHFFFAOYSA-N
XLogP3.95
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide (CID 45254299) is N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is PARXONOOMZEPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N9O/c1-16-24(38-15-23(33-34-38)22-14-31-37(6)17(22)2)9-18(13-30-16)25(39)32-20-10-19(26(27,28)29)11-21(12-20)36(5)8-7-35(3)4/h9-15H,7-8H2,1-6H3,(H,32,39).
What are the key properties of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 541.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 45254299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).