N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H14ClF3N8O — CID 134609782

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2cccnc12
InChIInChI=1S/C22H14ClF3N8O/c1-12-4-5-17(14-3-2-6-27-18(12)14)33-19(22(24,25)26)15(11-31-33)21(35)32-13-9-16(23)20(28-10-13)34-29-7-8-30-34/h2-11H,1H3,(H,32,35)
InChIKeyASGQRXZOEBNFBW-UHFFFAOYSA-N
MW498.86 g/mol
LogP4.63
Rot. Bonds4

About N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609782) has the molecular formula C22H14ClF3N8O and a molecular weight of 498.86 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609782
Molecular FormulaC22H14ClF3N8O
Molecular Weight498.86 g/mol
Exact Mass498.09
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2cccnc12
InChIInChI=1S/C22H14ClF3N8O/c1-12-4-5-17(14-3-2-6-27-18(12)14)33-19(22(24,25)26)15(11-31-33)21(35)32-13-9-16(23)20(28-10-13)34-29-7-8-30-34/h2-11H,1H3,(H,32,35)
InChIKeyASGQRXZOEBNFBW-UHFFFAOYSA-N
XLogP4.63
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.86
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609782) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2cccnc12.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ASGQRXZOEBNFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N8O/c1-12-4-5-17(14-3-2-6-27-18(12)14)33-19(22(24,25)26)15(11-31-33)21(35)32-13-9-16(23)20(28-10-13)34-29-7-8-30-34/h2-11H,1H3,(H,32,35).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 498.86 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).