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

C21H13ClF3N9O — CID 134609941

IUPAC1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1ccc2c(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)cccc2n1
InChIInChI=1S/C21H13ClF3N9O/c22-14-8-11(9-27-19(14)34-28-6-7-29-34)31-20(35)13-10-30-33(18(13)21(23,24)25)16-3-1-2-15-12(16)4-5-17(26)32-15/h1-10H,(H2,26,32)(H,31,35)
InChIKeyVNFHQPWVQSNVCJ-UHFFFAOYSA-N
MW499.84 g/mol
LogP3.90
Rot. Bonds4

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

1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609941) has the molecular formula C21H13ClF3N9O and a molecular weight of 499.84 g/mol. Its IUPAC name is 1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609941
Molecular FormulaC21H13ClF3N9O
Molecular Weight499.84 g/mol
Exact Mass499.09
IUPAC Name1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1ccc2c(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)cccc2n1
InChIInChI=1S/C21H13ClF3N9O/c22-14-8-11(9-27-19(14)34-28-6-7-29-34)31-20(35)13-10-30-33(18(13)21(23,24)25)16-3-1-2-15-12(16)4-5-17(26)32-15/h1-10H,(H2,26,32)(H,31,35)
InChIKeyVNFHQPWVQSNVCJ-UHFFFAOYSA-N
XLogP3.90
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.84
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609985
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[2-(1-hydroxyethyl)quinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609800
1-(1-benzofuran-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609869
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610069
1-(6-amino-4-methyl-3-pyridinyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285164
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethynylisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 170244976
[6-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamic acid
CID 134610250
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285371
N-[5-chloro-6-(triazolo[4,5-c]pyridin-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610001
1-(1,3-benzothiazol-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610120
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285197
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[3-(trimethyl-λ4-sulfanyl)phenyl]pyrazole-4-carboxamide
CID 153295787

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609941) is 1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is Nc1ccc2c(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)cccc2n1.
What is the InChIKey of 1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is VNFHQPWVQSNVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N9O/c22-14-8-11(9-27-19(14)34-28-6-7-29-34)31-20(35)13-10-30-33(18(13)21(23,24)25)16-3-1-2-15-12(16)4-5-17(26)32-15/h1-10H,(H2,26,32)(H,31,35).
What are the key properties of 1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 499.84 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).