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

C22H14ClF3N8O3 — CID 134610183

IUPACN-[5-chloro-6-[5-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nncc2CO)c(Cl)c1)c1cnn(-c2cccc3c(=O)[nH]ccc23)c1C(F)(F)F
InChIInChI=1S/C22H14ClF3N8O3/c23-16-6-11(7-28-19(16)33-12(10-35)8-29-32-33)31-21(37)15-9-30-34(18(15)22(24,25)26)17-3-1-2-14-13(17)4-5-27-20(14)36/h1-9,35H,10H2,(H,27,36)(H,31,37)
InChIKeyKKGYPWGTDORYDG-UHFFFAOYSA-N
MW530.85 g/mol
LogP3.11
Rot. Bonds5

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

N-[5-chloro-6-[5-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610183) has the molecular formula C22H14ClF3N8O3 and a molecular weight of 530.85 g/mol. Its IUPAC name is N-[5-chloro-6-[5-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-[5-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610183
Molecular FormulaC22H14ClF3N8O3
Molecular Weight530.85 g/mol
Exact Mass530.08
IUPAC NameN-[5-chloro-6-[5-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nncc2CO)c(Cl)c1)c1cnn(-c2cccc3c(=O)[nH]ccc23)c1C(F)(F)F
InChIInChI=1S/C22H14ClF3N8O3/c23-16-6-11(7-28-19(16)33-12(10-35)8-29-32-33)31-21(37)15-9-30-34(18(15)22(24,25)26)17-3-1-2-14-13(17)4-5-27-20(14)36/h1-9,35H,10H2,(H,27,36)(H,31,37)
InChIKeyKKGYPWGTDORYDG-UHFFFAOYSA-N
XLogP3.11
TPSA143.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.85
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-chloro-6-(4-methyltriazol-1-yl)-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240217
N-[5-chloro-6-(5-cyanotriazol-1-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609813
N-[2-[difluoro(hydroxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240482
methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
CID 177228243
1-(1-oxo-2H-isoquinolin-5-yl)-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240464
N-(2,1,3-benzothiadiazol-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240073
N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240510
N-(3-chloro-2-methylpyrazolo[1,5-a]pyridin-5-yl)-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 168877930
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethynylisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 170244976
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-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610214
N-[5-chloro-6-(triazolo[4,5-c]pyridin-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610001

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[5-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-[5-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610183) is N-[5-chloro-6-[5-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-[5-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-[5-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-n2nncc2CO)c(Cl)c1)c1cnn(-c2cccc3c(=O)[nH]ccc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-[5-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KKGYPWGTDORYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N8O3/c23-16-6-11(7-28-19(16)33-12(10-35)8-29-32-33)31-21(37)15-9-30-34(18(15)22(24,25)26)17-3-1-2-14-13(17)4-5-27-20(14)36/h1-9,35H,10H2,(H,27,36)(H,31,37).
What are the key properties of N-[5-chloro-6-[5-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-[5-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 530.85 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[5-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).