N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide

C24H21FN6O3S — CID 146282454

IUPACN-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2nnc(C3CC(NC(=O)c4ccccn4)C3)n2-c2ccccc2F)nc1
InChIInChI=1S/C24H21FN6O3S/c1-35(33,34)17-9-10-19(27-14-17)23-30-29-22(31(23)21-8-3-2-6-18(21)25)15-12-16(13-15)28-24(32)20-7-4-5-11-26-20/h2-11,14-16H,12-13H2,1H3,(H,28,32)
InChIKeyUKLOIUCBRFPROX-UHFFFAOYSA-N
MW492.54 g/mol
LogP2.94
Rot. Bonds6

About N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide

N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide (PubChem CID 146282454) has the molecular formula C24H21FN6O3S and a molecular weight of 492.54 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide
PubChem CID146282454
Molecular FormulaC24H21FN6O3S
Molecular Weight492.54 g/mol
Exact Mass492.14
IUPAC NameN-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2nnc(C3CC(NC(=O)c4ccccn4)C3)n2-c2ccccc2F)nc1
InChIInChI=1S/C24H21FN6O3S/c1-35(33,34)17-9-10-19(27-14-17)23-30-29-22(31(23)21-8-3-2-6-18(21)25)15-12-16(13-15)28-24(32)20-7-4-5-11-26-20/h2-11,14-16H,12-13H2,1H3,(H,28,32)
InChIKeyUKLOIUCBRFPROX-UHFFFAOYSA-N
XLogP2.94
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide (CID 146282454) is N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide is CS(=O)(=O)c1ccc(-c2nnc(C3CC(NC(=O)c4ccccn4)C3)n2-c2ccccc2F)nc1.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide?
The InChIKey is UKLOIUCBRFPROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3S/c1-35(33,34)17-9-10-19(27-14-17)23-30-29-22(31(23)21-8-3-2-6-18(21)25)15-12-16(13-15)28-24(32)20-7-4-5-11-26-20/h2-11,14-16H,12-13H2,1H3,(H,28,32).
What are the key properties of N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide?
N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)-5-(5-methylsulfonyl-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide is sourced from PubChem (CID 146282454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).