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

C21H12ClF3N8O — CID 131677170

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F
InChIInChI=1S/C21H12ClF3N8O/c22-15-9-12(10-27-19(15)33-28-7-8-29-33)31-20(34)14-11-30-32(18(14)21(23,24)25)17-5-1-4-16-13(17)3-2-6-26-16/h1-11H,(H,31,34)
InChIKeyPIMSRJDTTZEAIZ-UHFFFAOYSA-N
MW484.83 g/mol
LogP4.32
Rot. Bonds4

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 131677170) has the molecular formula C21H12ClF3N8O and a molecular weight of 484.83 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID131677170
Molecular FormulaC21H12ClF3N8O
Molecular Weight484.83 g/mol
Exact Mass484.08
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F
InChIInChI=1S/C21H12ClF3N8O/c22-15-9-12(10-27-19(15)33-28-7-8-29-33)31-20(34)14-11-30-32(18(14)21(23,24)25)17-5-1-4-16-13(17)3-2-6-26-16/h1-11H,(H,31,34)
InChIKeyPIMSRJDTTZEAIZ-UHFFFAOYSA-N
XLogP4.32
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.83
LogP ≤ 54.32
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-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 131677170) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PIMSRJDTTZEAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N8O/c22-15-9-12(10-27-19(15)33-28-7-8-29-33)31-20(34)14-11-30-32(18(14)21(23,24)25)17-5-1-4-16-13(17)3-2-6-26-16/h1-11H,(H,31,34).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 484.83 g/mol, XLogP of 4.32, 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-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 131677170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).