(3S)-1-[3-cyclobutyl-5-[(2-imino-3-methylimidazol-1-yl)methyl]phenyl]-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propan-1-one

C28H32FN3O — CID 161161666

About (3S)-1-[3-cyclobutyl-5-[(2-imino-3-methylimidazol-1-yl)methyl]phenyl]-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propan-1-one

(3S)-1-[3-cyclobutyl-5-[(2-imino-3-methylimidazol-1-yl)methyl]phenyl]-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propan-1-one (PubChem CID 161161666) has the molecular formula C28H32FN3O and a molecular weight of 445.58 g/mol. Its IUPAC name is (3S)-1-[3-cyclobutyl-5-[(2-imino-3-methylimidazol-1-yl)methyl]phenyl]-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[3-cyclobutyl-5-[(2-imino-3-methylimidazol-1-yl)methyl]phenyl]-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propan-1-one
• PubChem CID: 161161666
• Molecular Formula: C28H32FN3O
• Molecular Weight: 445.58 g/mol
• Exact Mass: 445.25
• IUPAC Name: (3S)-1-[3-cyclobutyl-5-[(2-imino-3-methylimidazol-1-yl)methyl]phenyl]-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propan-1-one
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)C[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C2CCC2)c1
• InChI: InChI=1S/C28H32FN3O/c1-18-12-22(8-9-26(18)29)25(21-6-7-21)16-27(33)24-14-19(13-23(15-24)20-4-3-5-20)17-32-11-10-31(2)28(32)30/h8-15,20-21,25,30H,3-7,16-17H2,1-2H3/b30-28+/t25-/m0/s1
• InChIKey: UPZRIIDAMFCTBJ-AGZANAATSA-N
• XLogP: 5.84
• TPSA: 50.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.58
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-cyclobutyl-5-[(2-imino-3-methylimidazol-1-yl)methyl]phenyl]-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propan-1-one?

The IUPAC name of (3S)-1-[3-cyclobutyl-5-[(2-imino-3-methylimidazol-1-yl)methyl]phenyl]-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propan-1-one (CID 161161666) is (3S)-1-[3-cyclobutyl-5-[(2-imino-3-methylimidazol-1-yl)methyl]phenyl]-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propan-1-one.

What is the SMILES notation for (3S)-1-[3-cyclobutyl-5-[(2-imino-3-methylimidazol-1-yl)methyl]phenyl]-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propan-1-one?

The canonical SMILES for (3S)-1-[3-cyclobutyl-5-[(2-imino-3-methylimidazol-1-yl)methyl]phenyl]-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propan-1-one is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)C[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C2CCC2)c1.

What is the InChIKey of (3S)-1-[3-cyclobutyl-5-[(2-imino-3-methylimidazol-1-yl)methyl]phenyl]-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propan-1-one?

The InChIKey is UPZRIIDAMFCTBJ-AGZANAATSA-N. The full InChI is InChI=1S/C28H32FN3O/c1-18-12-22(8-9-26(18)29)25(21-6-7-21)16-27(33)24-14-19(13-23(15-24)20-4-3-5-20)17-32-11-10-31(2)28(32)30/h8-15,20-21,25,30H,3-7,16-17H2,1-2H3/b30-28+/t25-/m0/s1.

What are the key properties of (3S)-1-[3-cyclobutyl-5-[(2-imino-3-methylimidazol-1-yl)methyl]phenyl]-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propan-1-one?

(3S)-1-[3-cyclobutyl-5-[(2-imino-3-methylimidazol-1-yl)methyl]phenyl]-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propan-1-one has a molecular weight of 445.58 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-cyclobutyl-5-[(2-imino-3-methylimidazol-1-yl)methyl]phenyl]-3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propan-1-one is sourced from PubChem (CID 161161666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).