N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H12ClF3N8O2S — CID 168877965

IUPACN-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1nccc2c(-n3ncc(C(=O)Nc4nc(-n5cncn5)c(Cl)s4)c3C(F)(F)F)cccc12
InChIInChI=1S/C20H12ClF3N8O2S/c1-34-18-11-3-2-4-13(10(11)5-6-26-18)32-14(20(22,23)24)12(7-27-32)17(33)30-19-29-16(15(21)35-19)31-9-25-8-28-31/h2-9H,1H3,(H,29,30,33)
InChIKeySCKHKYBLURHAPS-UHFFFAOYSA-N
MW520.88 g/mol
LogP4.39
Rot. Bonds5

About N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 168877965) has the molecular formula C20H12ClF3N8O2S and a molecular weight of 520.88 g/mol. Its IUPAC name is N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID168877965
Molecular FormulaC20H12ClF3N8O2S
Molecular Weight520.88 g/mol
Exact Mass520.04
IUPAC NameN-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1nccc2c(-n3ncc(C(=O)Nc4nc(-n5cncn5)c(Cl)s4)c3C(F)(F)F)cccc12
InChIInChI=1S/C20H12ClF3N8O2S/c1-34-18-11-3-2-4-13(10(11)5-6-26-18)32-14(20(22,23)24)12(7-27-32)17(33)30-19-29-16(15(21)35-19)31-9-25-8-28-31/h2-9H,1H3,(H,29,30,33)
InChIKeySCKHKYBLURHAPS-UHFFFAOYSA-N
XLogP4.39
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.88
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

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Related Compounds

N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 176517949
N-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135132329
N-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 175432610
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285197
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-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610214
N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 140879746
N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609939
methyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
CID 134610247
N-[5-chloro-6-(triazolo[4,5-c]pyridin-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610001
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610069
1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 167240115

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 168877965) is N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1nccc2c(-n3ncc(C(=O)Nc4nc(-n5cncn5)c(Cl)s4)c3C(F)(F)F)cccc12.
What is the InChIKey of N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SCKHKYBLURHAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N8O2S/c1-34-18-11-3-2-4-13(10(11)5-6-26-18)32-14(20(22,23)24)12(7-27-32)17(33)30-19-29-16(15(21)35-19)31-9-25-8-28-31/h2-9H,1H3,(H,29,30,33).
What are the key properties of N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 520.88 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 168877965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).