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

C22H14ClF3N8O2 — CID 134609760

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxyquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc2c(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)cccc2n1
InChIInChI=1S/C22H14ClF3N8O2/c1-36-18-6-5-13-16(32-18)3-2-4-17(13)33-19(22(24,25)26)14(11-30-33)21(35)31-12-9-15(23)20(27-10-12)34-28-7-8-29-34/h2-11H,1H3,(H,31,35)
InChIKeyUBYAEPAGPOXMFM-UHFFFAOYSA-N
MW514.86 g/mol
LogP4.33
Rot. Bonds5

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxyquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609760) 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-(2-methoxyquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxyquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609760
Molecular FormulaC22H14ClF3N8O2
Molecular Weight514.86 g/mol
Exact Mass514.09
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxyquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc2c(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)cccc2n1
InChIInChI=1S/C22H14ClF3N8O2/c1-36-18-6-5-13-16(32-18)3-2-4-17(13)33-19(22(24,25)26)14(11-30-33)21(35)31-12-9-15(23)20(27-10-12)34-28-7-8-29-34/h2-11H,1H3,(H,31,35)
InChIKeyUBYAEPAGPOXMFM-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-(2-methoxyquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxyquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609760) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxyquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxyquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxyquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc2c(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)cccc2n1.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxyquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is UBYAEPAGPOXMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N8O2/c1-36-18-6-5-13-16(32-18)3-2-4-17(13)33-19(22(24,25)26)14(11-30-33)21(35)31-12-9-15(23)20(27-10-12)34-28-7-8-29-34/h2-11H,1H3,(H,31,35).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxyquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxyquinolin-5-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-(2-methoxyquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).