1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone

C25H23F3N4O — CID 159186779

IUPAC1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone
SMILESCc1nccc(N2CCCc3nc(C4(C(=O)Cc5ccc(F)cc5)CC(F)(F)C4)ccc32)n1
InChIInChI=1S/C25H23F3N4O/c1-16-29-11-10-23(30-16)32-12-2-3-19-20(32)8-9-21(31-19)24(14-25(27,28)15-24)22(33)13-17-4-6-18(26)7-5-17/h4-11H,2-3,12-15H2,1H3
InChIKeyKNOYFOSZHXWSII-UHFFFAOYSA-N
MW452.48 g/mol
LogP4.88
Rot. Bonds5

About 1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone

1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone (PubChem CID 159186779) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is 1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone
PubChem CID159186779
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone
SMILESCc1nccc(N2CCCc3nc(C4(C(=O)Cc5ccc(F)cc5)CC(F)(F)C4)ccc32)n1
InChIInChI=1S/C25H23F3N4O/c1-16-29-11-10-23(30-16)32-12-2-3-19-20(32)8-9-21(31-19)24(14-25(27,28)15-24)22(33)13-17-4-6-18(26)7-5-17/h4-11H,2-3,12-15H2,1H3
InChIKeyKNOYFOSZHXWSII-UHFFFAOYSA-N
XLogP4.88
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone (CID 159186779) is 1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone is Cc1nccc(N2CCCc3nc(C4(C(=O)Cc5ccc(F)cc5)CC(F)(F)C4)ccc32)n1.
What is the InChIKey of 1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone?
The InChIKey is KNOYFOSZHXWSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-16-29-11-10-23(30-16)32-12-2-3-19-20(32)8-9-21(31-19)24(14-25(27,28)15-24)22(33)13-17-4-6-18(26)7-5-17/h4-11H,2-3,12-15H2,1H3.
What are the key properties of 1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone?
1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone has a molecular weight of 452.48 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 159186779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).