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

C22H14ClF3N8O2 — CID 134610133

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12
InChIInChI=1S/C22H14ClF3N8O2/c1-36-21-14-5-3-2-4-13(14)17(11-28-21)33-18(22(24,25)26)15(10-31-33)20(35)32-12-8-16(23)19(27-9-12)34-29-6-7-30-34/h2-11H,1H3,(H,32,35)
InChIKeySQRDBKPQWXAAIR-UHFFFAOYSA-N
MW514.86 g/mol
LogP4.33
Rot. Bonds5

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610133) has the molecular formula C22H14ClF3N8O2 and a molecular weight of 514.86 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610133
Molecular FormulaC22H14ClF3N8O2
Molecular Weight514.86 g/mol
Exact Mass514.09
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12
InChIInChI=1S/C22H14ClF3N8O2/c1-36-21-14-5-3-2-4-13(14)17(11-28-21)33-18(22(24,25)26)15(10-31-33)20(35)32-12-8-16(23)19(27-9-12)34-29-6-7-30-34/h2-11H,1H3,(H,32,35)
InChIKeySQRDBKPQWXAAIR-UHFFFAOYSA-N
XLogP4.33
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.86
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610133) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ncc(-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-methoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SQRDBKPQWXAAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N8O2/c1-36-21-14-5-3-2-4-13(14)17(11-28-21)33-18(22(24,25)26)15(10-31-33)20(35)32-12-8-16(23)19(27-9-12)34-29-6-7-30-34/h2-11H,1H3,(H,32,35).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 514.86 g/mol, XLogP of 4.33, 5 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-methoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).