N-[5-chloro-2-fluoro-4-(triazol-2-yl)phenyl]-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H11ClF5N7O — CID 134610225

IUPACN-[5-chloro-2-fluoro-4-(triazol-2-yl)phenyl]-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cc(Cl)c(-n2nccn2)cc1F)c1cnn(-c2cncc3c(F)cccc23)c1C(F)(F)F
InChIInChI=1S/C22H11ClF5N7O/c23-14-6-17(16(25)7-18(14)35-30-4-5-31-35)33-21(36)13-9-32-34(20(13)22(26,27)28)19-10-29-8-12-11(19)2-1-3-15(12)24/h1-10H,(H,33,36)
InChIKeyFAFWGXMJYLSURM-UHFFFAOYSA-N
MW519.82 g/mol
LogP5.20
Rot. Bonds4

About N-[5-chloro-2-fluoro-4-(triazol-2-yl)phenyl]-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-2-fluoro-4-(triazol-2-yl)phenyl]-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610225) has the molecular formula C22H11ClF5N7O and a molecular weight of 519.82 g/mol. Its IUPAC name is N-[5-chloro-2-fluoro-4-(triazol-2-yl)phenyl]-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-fluoro-4-(triazol-2-yl)phenyl]-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610225
Molecular FormulaC22H11ClF5N7O
Molecular Weight519.82 g/mol
Exact Mass519.06
IUPAC NameN-[5-chloro-2-fluoro-4-(triazol-2-yl)phenyl]-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cc(Cl)c(-n2nccn2)cc1F)c1cnn(-c2cncc3c(F)cccc23)c1C(F)(F)F
InChIInChI=1S/C22H11ClF5N7O/c23-14-6-17(16(25)7-18(14)35-30-4-5-31-35)33-21(36)13-9-32-34(20(13)22(26,27)28)19-10-29-8-12-11(19)2-1-3-15(12)24/h1-10H,(H,33,36)
InChIKeyFAFWGXMJYLSURM-UHFFFAOYSA-N
XLogP5.20
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.82
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610069
N-(4-chloro-2-fluorophenyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 39982766
N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609939
4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide
CID 134610391
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610214
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethynylisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 170244976
1-(2-chloro-4-fluoro-3-methylphenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285087
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(6-methylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;ethane
CID 142388048
N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610070
1-[1-(azetidin-3-yl)isoquinolin-4-yl]-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609754
1-(1-benzofuran-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609869
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285371

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-fluoro-4-(triazol-2-yl)phenyl]-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-2-fluoro-4-(triazol-2-yl)phenyl]-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610225) is N-[5-chloro-2-fluoro-4-(triazol-2-yl)phenyl]-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-2-fluoro-4-(triazol-2-yl)phenyl]-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-2-fluoro-4-(triazol-2-yl)phenyl]-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cc(Cl)c(-n2nccn2)cc1F)c1cnn(-c2cncc3c(F)cccc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-2-fluoro-4-(triazol-2-yl)phenyl]-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is FAFWGXMJYLSURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11ClF5N7O/c23-14-6-17(16(25)7-18(14)35-30-4-5-31-35)33-21(36)13-9-32-34(20(13)22(26,27)28)19-10-29-8-12-11(19)2-1-3-15(12)24/h1-10H,(H,33,36).
What are the key properties of N-[5-chloro-2-fluoro-4-(triazol-2-yl)phenyl]-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-2-fluoro-4-(triazol-2-yl)phenyl]-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 519.82 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-fluoro-4-(triazol-2-yl)phenyl]-1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).