N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)pyridine-3-carboxamide

C21H16F3N7O2 — CID 45254485

IUPACN-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)pyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(C)c(-n3cc(-c4cncnc4)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C21H16F3N7O2/c1-12-18(31-10-17(29-30-31)14-7-25-11-26-8-14)5-13(9-27-12)20(32)28-15-3-4-19(33-2)16(6-15)21(22,23)24/h3-11H,1-2H3,(H,28,32)
InChIKeyFRLRIUAIKRGKSM-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.71
Rot. Bonds5

About N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)pyridine-3-carboxamide

N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)pyridine-3-carboxamide (PubChem CID 45254485) has the molecular formula C21H16F3N7O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)pyridine-3-carboxamide
PubChem CID45254485
Molecular FormulaC21H16F3N7O2
Molecular Weight455.40 g/mol
Exact Mass455.13
IUPAC NameN-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)pyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(C)c(-n3cc(-c4cncnc4)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C21H16F3N7O2/c1-12-18(31-10-17(29-30-31)14-7-25-11-26-8-14)5-13(9-27-12)20(32)28-15-3-4-19(33-2)16(6-15)21(22,23)24/h3-11H,1-2H3,(H,28,32)
InChIKeyFRLRIUAIKRGKSM-UHFFFAOYSA-N
XLogP3.71
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)pyridine-3-carboxamide (CID 45254485) is N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)pyridine-3-carboxamide is COc1ccc(NC(=O)c2cnc(C)c(-n3cc(-c4cncnc4)nn3)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)pyridine-3-carboxamide?
The InChIKey is FRLRIUAIKRGKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O2/c1-12-18(31-10-17(29-30-31)14-7-25-11-26-8-14)5-13(9-27-12)20(32)28-15-3-4-19(33-2)16(6-15)21(22,23)24/h3-11H,1-2H3,(H,28,32).
What are the key properties of N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)pyridine-3-carboxamide?
N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)pyridine-3-carboxamide has a molecular weight of 455.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 45254485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).