6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one

C25H26F3N5O2 — CID 156737378

IUPAC6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCC2(c3cc4c(N(C)Cc5cccc(C(F)F)c5F)ncnc4n(C)c3=O)CC2C1
InChIInChI=1S/C25H26F3N5O2/c1-14(34)33-8-7-25(10-16(25)12-33)19-9-18-22(29-13-30-23(18)32(3)24(19)35)31(2)11-15-5-4-6-17(20(15)26)21(27)28/h4-6,9,13,16,21H,7-8,10-12H2,1-3H3
InChIKeyPWYUFPWPXMZUQA-UHFFFAOYSA-N
MW485.51 g/mol
LogP3.55
Rot. Bonds5

About 6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one

6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 156737378) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID156737378
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCC2(c3cc4c(N(C)Cc5cccc(C(F)F)c5F)ncnc4n(C)c3=O)CC2C1
InChIInChI=1S/C25H26F3N5O2/c1-14(34)33-8-7-25(10-16(25)12-33)19-9-18-22(29-13-30-23(18)32(3)24(19)35)31(2)11-15-5-4-6-17(20(15)26)21(27)28/h4-6,9,13,16,21H,7-8,10-12H2,1-3H3
InChIKeyPWYUFPWPXMZUQA-UHFFFAOYSA-N
XLogP3.55
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 156737378) is 6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one is CC(=O)N1CCC2(c3cc4c(N(C)Cc5cccc(C(F)F)c5F)ncnc4n(C)c3=O)CC2C1.
What is the InChIKey of 6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PWYUFPWPXMZUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-14(34)33-8-7-25(10-16(25)12-33)19-9-18-22(29-13-30-23(18)32(3)24(19)35)31(2)11-15-5-4-6-17(20(15)26)21(27)28/h4-6,9,13,16,21H,7-8,10-12H2,1-3H3.
What are the key properties of 6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 485.51 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156737378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).