N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C26H25F3N8O — CID 53464345

IUPACN-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1
InChIInChI=1S/C26H25F3N8O/c1-17-3-4-20(32-25(38)22-12-19(5-6-31-22)26(27,28)29)13-24(17)37-16-23(33-34-37)18-11-21(15-30-14-18)36-9-7-35(2)8-10-36/h3-6,11-16H,7-10H2,1-2H3,(H,32,38)
InChIKeySHUCVICRDSHPBN-UHFFFAOYSA-N
MW522.54 g/mol
LogP4.06
Rot. Bonds5

About N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 53464345) has the molecular formula C26H25F3N8O and a molecular weight of 522.54 g/mol. Its IUPAC name is N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID53464345
Molecular FormulaC26H25F3N8O
Molecular Weight522.54 g/mol
Exact Mass522.21
IUPAC NameN-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1
InChIInChI=1S/C26H25F3N8O/c1-17-3-4-20(32-25(38)22-12-19(5-6-31-22)26(27,28)29)13-24(17)37-16-23(33-34-37)18-11-21(15-30-14-18)36-9-7-35(2)8-10-36/h3-6,11-16H,7-10H2,1-2H3,(H,32,38)
InChIKeySHUCVICRDSHPBN-UHFFFAOYSA-N
XLogP4.06
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 53464345) is N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1.
What is the InChIKey of N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is SHUCVICRDSHPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O/c1-17-3-4-20(32-25(38)22-12-19(5-6-31-22)26(27,28)29)13-24(17)37-16-23(33-34-37)18-11-21(15-30-14-18)36-9-7-35(2)8-10-36/h3-6,11-16H,7-10H2,1-2H3,(H,32,38).
What are the key properties of N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 522.54 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 53464345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).