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

C23H16ClF3N8O2 — CID 134609951

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(methoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOCc1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12
InChIInChI=1S/C23H16ClF3N8O2/c1-37-12-18-14-4-2-3-5-15(14)19(11-28-18)34-20(23(25,26)27)16(10-32-34)22(36)33-13-8-17(24)21(29-9-13)35-30-6-7-31-35/h2-11H,12H2,1H3,(H,33,36)
InChIKeyGBGLPOGDDODTNF-UHFFFAOYSA-N
MW528.88 g/mol
LogP4.47
Rot. Bonds6

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(methoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609951) has the molecular formula C23H16ClF3N8O2 and a molecular weight of 528.88 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(methoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(methoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609951
Molecular FormulaC23H16ClF3N8O2
Molecular Weight528.88 g/mol
Exact Mass528.10
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(methoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOCc1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12
InChIInChI=1S/C23H16ClF3N8O2/c1-37-12-18-14-4-2-3-5-15(14)19(11-28-18)34-20(23(25,26)27)16(10-32-34)22(36)33-13-8-17(24)21(29-9-13)35-30-6-7-31-35/h2-11H,12H2,1H3,(H,33,36)
InChIKeyGBGLPOGDDODTNF-UHFFFAOYSA-N
XLogP4.47
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.88
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide
CID 71086956
N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide
CID 71087018
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 131677170
N-(5-chloro-6-(4-methyl-2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609734
N-(5-chloro-2-methyl-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609745
1-(1-aminoisoquinolin-4-yl)-N-(2,5-dimethyl-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609747
N-(5-chloro-6-(4-((dimethylamino)methyl)-2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609751
methyl 6-chloro-4-(1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)picolinate
CID 134609752
1-(1-(azetidin-3-yl)isoquinolin-4-yl)-N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609754
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(2-methoxyquinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609760
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(1-((N-methylformamido)methyl) isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609761
N-(5-chloro-6-(1,3,4-oxadiazol-2-yl)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609772

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(methoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(methoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609951) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(methoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(methoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(methoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is COCc1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(methoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GBGLPOGDDODTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N8O2/c1-37-12-18-14-4-2-3-5-15(14)19(11-28-18)34-20(23(25,26)27)16(10-32-34)22(36)33-13-8-17(24)21(29-9-13)35-30-6-7-31-35/h2-11H,12H2,1H3,(H,33,36).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(methoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(methoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 528.88 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(methoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).