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

C25H19ClF3N9O — CID 134609867

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-2-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cnc(C3CCCN3)c3ccccc23)c1C(F)(F)F
InChIInChI=1S/C25H19ClF3N9O/c26-18-10-14(11-32-23(18)38-33-8-9-34-38)36-24(39)17-12-35-37(22(17)25(27,28)29)20-13-31-21(19-6-3-7-30-19)16-5-2-1-4-15(16)20/h1-2,4-5,8-13,19,30H,3,6-7H2,(H,36,39)
InChIKeyLIHXSJIBWFTBRE-UHFFFAOYSA-N
MW553.94 g/mol
LogP4.75
Rot. Bonds5

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-2-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609867) has the molecular formula C25H19ClF3N9O and a molecular weight of 553.94 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-2-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-2-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609867
Molecular FormulaC25H19ClF3N9O
Molecular Weight553.94 g/mol
Exact Mass553.14
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-2-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cnc(C3CCCN3)c3ccccc23)c1C(F)(F)F
InChIInChI=1S/C25H19ClF3N9O/c26-18-10-14(11-32-23(18)38-33-8-9-34-38)36-24(39)17-12-35-37(22(17)25(27,28)29)20-13-31-21(19-6-3-7-30-19)16-5-2-1-4-15(16)20/h1-2,4-5,8-13,19,30H,3,6-7H2,(H,36,39)
InChIKeyLIHXSJIBWFTBRE-UHFFFAOYSA-N
XLogP4.75
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.94
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[1-(azetidin-3-yl)isoquinolin-4-yl]-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609754
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(oxolan-2-yl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609818
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-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610069
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(propoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135169802
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(1-hydroxyethyl)quinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609800
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285371
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethynylisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 170244976
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methyl-2-oxoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610130
1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609985
tert-butyl 2-[5-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]azetidine-1-carboxylate
CID 134610121

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-2-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-2-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609867) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-2-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-2-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-2-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cnc(C3CCCN3)c3ccccc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-2-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LIHXSJIBWFTBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N9O/c26-18-10-14(11-32-23(18)38-33-8-9-34-38)36-24(39)17-12-35-37(22(17)25(27,28)29)20-13-31-21(19-6-3-7-30-19)16-5-2-1-4-15(16)20/h1-2,4-5,8-13,19,30H,3,6-7H2,(H,36,39).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-2-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-2-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 553.94 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 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-pyrrolidin-2-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).