2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide

C28H34FN5O — CID 153468820

About 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide

2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide (PubChem CID 153468820) has the molecular formula C28H34FN5O and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide
• PubChem CID: 153468820
• Molecular Formula: C28H34FN5O
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.27
• IUPAC Name: 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(N2CCC[C@H]2C)cc(C(N)=O)c1[C@H](c1ccc(F)c(C)c1)C1CC1
• InChI: InChI=1S/C28H34FN5O/c1-17-13-20(8-9-24(17)29)25(19-6-7-19)26-21(16-33-12-11-32(3)28(33)31)14-22(15-23(26)27(30)35)34-10-4-5-18(34)2/h8-9,11-15,18-19,25,31H,4-7,10,16H2,1-3H3,(H2,30,35)/b31-28+/t18-,25+/m1/s1
• InChIKey: KZFQMRJWTJDTDY-KSYYGGLISA-N
• XLogP: 4.43
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide?

The IUPAC name of 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide (CID 153468820) is 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide.

What is the SMILES notation for 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide?

The canonical SMILES for 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(N2CCC[C@H]2C)cc(C(N)=O)c1[C@H](c1ccc(F)c(C)c1)C1CC1.

What is the InChIKey of 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide?

The InChIKey is KZFQMRJWTJDTDY-KSYYGGLISA-N. The full InChI is InChI=1S/C28H34FN5O/c1-17-13-20(8-9-24(17)29)25(19-6-7-19)26-21(16-33-12-11-32(3)28(33)31)14-22(15-23(26)27(30)35)34-10-4-5-18(34)2/h8-9,11-15,18-19,25,31H,4-7,10,16H2,1-3H3,(H2,30,35)/b31-28+/t18-,25+/m1/s1.

What are the key properties of 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide?

2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide has a molecular weight of 475.61 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide is sourced from PubChem (CID 153468820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).