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

C24H18F4N6O2 — CID 146282510

IUPACN-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-fluoropyridine-2-carboxamide
SMILESO=C(NC1CC(c2nnc(-c3ccc(OC(F)F)cn3)n2-c2ccccc2F)C1)c1ccc(F)cn1
InChIInChI=1S/C24H18F4N6O2/c25-14-5-7-19(29-11-14)23(35)31-15-9-13(10-15)21-32-33-22(34(21)20-4-2-1-3-17(20)26)18-8-6-16(12-30-18)36-24(27)28/h1-8,11-13,15,24H,9-10H2,(H,31,35)
InChIKeyHIXCMHOBVDTAIE-UHFFFAOYSA-N
MW498.44 g/mol
LogP4.28
Rot. Bonds7

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

N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-fluoropyridine-2-carboxamide (PubChem CID 146282510) has the molecular formula C24H18F4N6O2 and a molecular weight of 498.44 g/mol. Its IUPAC name is N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-fluoropyridine-2-carboxamide
PubChem CID146282510
Molecular FormulaC24H18F4N6O2
Molecular Weight498.44 g/mol
Exact Mass498.14
IUPAC NameN-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-fluoropyridine-2-carboxamide
SMILESO=C(NC1CC(c2nnc(-c3ccc(OC(F)F)cn3)n2-c2ccccc2F)C1)c1ccc(F)cn1
InChIInChI=1S/C24H18F4N6O2/c25-14-5-7-19(29-11-14)23(35)31-15-9-13(10-15)21-32-33-22(34(21)20-4-2-1-3-17(20)26)18-8-6-16(12-30-18)36-24(27)28/h1-8,11-13,15,24H,9-10H2,(H,31,35)
InChIKeyHIXCMHOBVDTAIE-UHFFFAOYSA-N
XLogP4.28
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-fluoropyridine-2-carboxamide (CID 146282510) is N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-fluoropyridine-2-carboxamide is O=C(NC1CC(c2nnc(-c3ccc(OC(F)F)cn3)n2-c2ccccc2F)C1)c1ccc(F)cn1.
What is the InChIKey of N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is HIXCMHOBVDTAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6O2/c25-14-5-7-19(29-11-14)23(35)31-15-9-13(10-15)21-32-33-22(34(21)20-4-2-1-3-17(20)26)18-8-6-16(12-30-18)36-24(27)28/h1-8,11-13,15,24H,9-10H2,(H,31,35).
What are the key properties of N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-fluoropyridine-2-carboxamide?
N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 498.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 146282510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).