N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide

C28H19ClF3N9O2 — CID 53492491

IUPACN-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(N)=O)c1NC(=O)c1cc(Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H19ClF3N9O2/c1-15-9-16(12-33)10-20(25(34)42)24(15)36-27(43)23-11-19(38-41(23)26-21(29)3-2-8-35-26)13-40-14-22(37-39-40)17-4-6-18(7-5-17)28(30,31)32/h2-11,14H,13H2,1H3,(H2,34,42)(H,36,43)
InChIKeyJTUZZGDLWXEMFF-UHFFFAOYSA-N
MW605.97 g/mol
LogP4.78
Rot. Bonds7

About N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide

N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 53492491) has the molecular formula C28H19ClF3N9O2 and a molecular weight of 605.97 g/mol. Its IUPAC name is N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide
PubChem CID53492491
Molecular FormulaC28H19ClF3N9O2
Molecular Weight605.97 g/mol
Exact Mass605.13
IUPAC NameN-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(N)=O)c1NC(=O)c1cc(Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H19ClF3N9O2/c1-15-9-16(12-33)10-20(25(34)42)24(15)36-27(43)23-11-19(38-41(23)26-21(29)3-2-8-35-26)13-40-14-22(37-39-40)17-4-6-18(7-5-17)28(30,31)32/h2-11,14H,13H2,1H3,(H2,34,42)(H,36,43)
InChIKeyJTUZZGDLWXEMFF-UHFFFAOYSA-N
XLogP4.78
TPSA157.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.97
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide (CID 53492491) is N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(N)=O)c1NC(=O)c1cc(Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)nn1-c1ncccc1Cl.
What is the InChIKey of N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is JTUZZGDLWXEMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF3N9O2/c1-15-9-16(12-33)10-20(25(34)42)24(15)36-27(43)23-11-19(38-41(23)26-21(29)3-2-8-35-26)13-40-14-22(37-39-40)17-4-6-18(7-5-17)28(30,31)32/h2-11,14H,13H2,1H3,(H2,34,42)(H,36,43).
What are the key properties of N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide?
N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 605.97 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 53492491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).