1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide

C22H13F6N7O — CID 167240115

IUPAC1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
SMILESCc1nc2c3cccc(-n4ncc(C(=O)Nc5ccnc(C(F)(F)F)c5)c4C(F)(F)F)c3ccn2n1
InChIInChI=1S/C22H13F6N7O/c1-11-31-19-14-3-2-4-16(13(14)6-8-34(19)33-11)35-18(22(26,27)28)15(10-30-35)20(36)32-12-5-7-29-17(9-12)21(23,24)25/h2-10H,1H3,(H,29,32,36)
InChIKeyOEATWBWTPHEZLS-UHFFFAOYSA-N
MW505.38 g/mol
LogP5.06
Rot. Bonds3

About 1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide

1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide (PubChem CID 167240115) has the molecular formula C22H13F6N7O and a molecular weight of 505.38 g/mol. Its IUPAC name is 1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
PubChem CID167240115
Molecular FormulaC22H13F6N7O
Molecular Weight505.38 g/mol
Exact Mass505.11
IUPAC Name1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
SMILESCc1nc2c3cccc(-n4ncc(C(=O)Nc5ccnc(C(F)(F)F)c5)c4C(F)(F)F)c3ccn2n1
InChIInChI=1S/C22H13F6N7O/c1-11-31-19-14-3-2-4-16(13(14)6-8-34(19)33-11)35-18(22(26,27)28)15(10-30-35)20(36)32-12-5-7-29-17(9-12)21(23,24)25/h2-10H,1H3,(H,29,32,36)
InChIKeyOEATWBWTPHEZLS-UHFFFAOYSA-N
XLogP5.06
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.38
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-quinolin-5-yl-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 134610182
1-(1H-indol-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 168877782
1-(1-aminoisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 134609753
1-(2-oxo-1H-quinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 175432579
N-[2-[difluoro(hydroxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240482
N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240510
5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide
CID 168877799
1-(7-fluoro-6-oxoquinolizin-1-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 168877829
5-(fluoromethyl)-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 154685381
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
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
4-[5-(trifluoromethyl)-4-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-1-yl]pyrazolo[1,5-a]pyridine-7-carboxamide
CID 146279686

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of 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) is 1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide is Cc1nc2c3cccc(-n4ncc(C(=O)Nc5ccnc(C(F)(F)F)c5)c4C(F)(F)F)c3ccn2n1.
What is the InChIKey of 1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is OEATWBWTPHEZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6N7O/c1-11-31-19-14-3-2-4-16(13(14)6-8-34(19)33-11)35-18(22(26,27)28)15(10-30-35)20(36)32-12-5-7-29-17(9-12)21(23,24)25/h2-10H,1H3,(H,29,32,36).
What are the key properties of 1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide?
1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 505.38 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 167240115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).