2-[5-chloro-6-[4-(hydroxymethyl)triazol-2-yl]-3-pyridinyl]-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone

C23H15ClF3N7O2 — CID 135132212

IUPAC2-[5-chloro-6-[4-(hydroxymethyl)triazol-2-yl]-3-pyridinyl]-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESO=C(Cc1cnc(-n2ncc(CO)n2)c(Cl)c1)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F
InChIInChI=1S/C23H15ClF3N7O2/c24-17-7-13(9-29-22(17)34-31-10-14(12-35)32-34)8-20(36)16-11-30-33(21(16)23(25,26)27)19-5-1-4-18-15(19)3-2-6-28-18/h1-7,9-11,35H,8,12H2
InChIKeyRCJWWXCRFZCRBI-UHFFFAOYSA-N
MW513.87 g/mol
LogP3.99
Rot. Bonds6

About 2-[5-chloro-6-[4-(hydroxymethyl)triazol-2-yl]-3-pyridinyl]-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone

2-[5-chloro-6-[4-(hydroxymethyl)triazol-2-yl]-3-pyridinyl]-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone (PubChem CID 135132212) has the molecular formula C23H15ClF3N7O2 and a molecular weight of 513.87 g/mol. Its IUPAC name is 2-[5-chloro-6-[4-(hydroxymethyl)triazol-2-yl]-3-pyridinyl]-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[5-chloro-6-[4-(hydroxymethyl)triazol-2-yl]-3-pyridinyl]-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone
PubChem CID135132212
Molecular FormulaC23H15ClF3N7O2
Molecular Weight513.87 g/mol
Exact Mass513.09
IUPAC Name2-[5-chloro-6-[4-(hydroxymethyl)triazol-2-yl]-3-pyridinyl]-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESO=C(Cc1cnc(-n2ncc(CO)n2)c(Cl)c1)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F
InChIInChI=1S/C23H15ClF3N7O2/c24-17-7-13(9-29-22(17)34-31-10-14(12-35)32-34)8-20(36)16-11-30-33(21(16)23(25,26)27)19-5-1-4-18-15(19)3-2-6-28-18/h1-7,9-11,35H,8,12H2
InChIKeyRCJWWXCRFZCRBI-UHFFFAOYSA-N
XLogP3.99
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.87
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-[4-(hydroxymethyl)triazol-2-yl]-3-pyridinyl]-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 2-[5-chloro-6-[4-(hydroxymethyl)triazol-2-yl]-3-pyridinyl]-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone (CID 135132212) is 2-[5-chloro-6-[4-(hydroxymethyl)triazol-2-yl]-3-pyridinyl]-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 2-[5-chloro-6-[4-(hydroxymethyl)triazol-2-yl]-3-pyridinyl]-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 2-[5-chloro-6-[4-(hydroxymethyl)triazol-2-yl]-3-pyridinyl]-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone is O=C(Cc1cnc(-n2ncc(CO)n2)c(Cl)c1)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F.
What is the InChIKey of 2-[5-chloro-6-[4-(hydroxymethyl)triazol-2-yl]-3-pyridinyl]-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone?
The InChIKey is RCJWWXCRFZCRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N7O2/c24-17-7-13(9-29-22(17)34-31-10-14(12-35)32-34)8-20(36)16-11-30-33(21(16)23(25,26)27)19-5-1-4-18-15(19)3-2-6-28-18/h1-7,9-11,35H,8,12H2.
What are the key properties of 2-[5-chloro-6-[4-(hydroxymethyl)triazol-2-yl]-3-pyridinyl]-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone?
2-[5-chloro-6-[4-(hydroxymethyl)triazol-2-yl]-3-pyridinyl]-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone has a molecular weight of 513.87 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-[4-(hydroxymethyl)triazol-2-yl]-3-pyridinyl]-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 135132212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).