N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H11ClF4N8O — CID 134609843

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cnc(F)c3ccccc23)c1C(F)(F)F
InChIInChI=1S/C21H11ClF4N8O/c22-15-7-11(8-28-19(15)34-29-5-6-30-34)32-20(35)14-9-31-33(17(14)21(24,25)26)16-10-27-18(23)13-4-2-1-3-12(13)16/h1-10H,(H,32,35)
InChIKeyCTEYKGZYDNAHFC-UHFFFAOYSA-N
MW502.82 g/mol
LogP4.46
Rot. Bonds4

About N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609843) has the molecular formula C21H11ClF4N8O and a molecular weight of 502.82 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609843
Molecular FormulaC21H11ClF4N8O
Molecular Weight502.82 g/mol
Exact Mass502.07
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cnc(F)c3ccccc23)c1C(F)(F)F
InChIInChI=1S/C21H11ClF4N8O/c22-15-7-11(8-28-19(15)34-29-5-6-30-34)32-20(35)14-9-31-33(17(14)21(24,25)26)16-10-27-18(23)13-4-2-1-3-12(13)16/h1-10H,(H,32,35)
InChIKeyCTEYKGZYDNAHFC-UHFFFAOYSA-N
XLogP4.46
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.82
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

US20240018122, Example 156
CID 168072440
US20240018122, Example 155
CID 168072478
N-((6-amino-2,4-dimethylpyridin-3-yl)methyl)-1-((7-chloroquinolin-2-yl)methyl)-1H-pyrazole-4-carboxamide
CID 58081168
N-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide
CID 58081320
N-[(6-amino-2-methylpyridin-3-yl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide
CID 58081343
US9533987, example 56
CID 86342513
US9533987, example 57
CID 86342514
US9533987, example 60
CID 86342695
US9533987, example 61
CID 86342696
US9533987, example 65
CID 86342886
US9533987, example 73
CID 86343084
US9533987, example 79
CID 86343276

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609843) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cnc(F)c3ccccc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is CTEYKGZYDNAHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF4N8O/c22-15-7-11(8-28-19(15)34-29-5-6-30-34)32-20(35)14-9-31-33(17(14)21(24,25)26)16-10-27-18(23)13-4-2-1-3-12(13)16/h1-10H,(H,32,35).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 502.82 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).