3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one

C31H31FN4O2 — CID 118125403

About 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one

3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one (PubChem CID 118125403) has the molecular formula C31H31FN4O2 and a molecular weight of 510.61 g/mol. Its IUPAC name is 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one.

Molecular Properties

• Compound Name: 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one
• PubChem CID: 118125403
• Molecular Formula: C31H31FN4O2
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.24
• IUPAC Name: 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one
• SMILES: CC1(C)N=C(c2ccc(-c3ccc(-c4ccncc4)cc3)cc2F)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
• InChI: InChI=1S/C31H31FN4O2/c1-31(2)30(38)36(19-20-13-16-35(18-20)29(37)24-7-8-24)28(34-31)26-10-9-25(17-27(26)32)22-5-3-21(4-6-22)23-11-14-33-15-12-23/h3-6,9-12,14-15,17,20,24H,7-8,13,16,18-19H2,1-2H3/t20-/m1/s1
• InChIKey: MURXBAJARCDDNB-HXUWFJFHSA-N
• XLogP: 5.18
• TPSA: 65.87 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one?

The IUPAC name of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one (CID 118125403) is 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one.

What is the SMILES notation for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one?

The canonical SMILES for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one is CC1(C)N=C(c2ccc(-c3ccc(-c4ccncc4)cc3)cc2F)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O.

What is the InChIKey of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one?

The InChIKey is MURXBAJARCDDNB-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H31FN4O2/c1-31(2)30(38)36(19-20-13-16-35(18-20)29(37)24-7-8-24)28(34-31)26-10-9-25(17-27(26)32)22-5-3-21(4-6-22)23-11-14-33-15-12-23/h3-6,9-12,14-15,17,20,24H,7-8,13,16,18-19H2,1-2H3/t20-/m1/s1.

What are the key properties of 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one?

3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one has a molecular weight of 510.61 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(4-pyridin-4-ylphenyl)phenyl]-5,5-dimethylimidazol-4-one is sourced from PubChem (CID 118125403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).