N-[(S)-cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

C29H29F2N5O — CID 146488031

About N-[(S)-cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

N-[(S)-cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146488031) has the molecular formula C29H29F2N5O and a molecular weight of 501.58 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
• PubChem CID: 146488031
• Molecular Formula: C29H29F2N5O
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: N-[(S)-cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)n2)C2CC2)cc(-c2ccc(F)cc2C)c1
• InChI: InChI=1S/C29H29F2N5O/c1-17-12-23(30)6-7-24(17)21-13-19(16-36-11-10-35(3)29(36)32)14-22(15-21)28(37)34-27(20-4-5-20)26-9-8-25(31)18(2)33-26/h6-15,20,27,32H,4-5,16H2,1-3H3,(H,34,37)/b32-29+/t27-/m0/s1
• InChIKey: MFBPRMLNAJNSLT-ZOICPCQNSA-N
• XLogP: 5.19
• TPSA: 75.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The IUPAC name of N-[(S)-cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146488031) is N-[(S)-cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

What is the SMILES notation for N-[(S)-cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The canonical SMILES for N-[(S)-cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)n2)C2CC2)cc(-c2ccc(F)cc2C)c1.

What is the InChIKey of N-[(S)-cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The InChIKey is MFBPRMLNAJNSLT-ZOICPCQNSA-N. The full InChI is InChI=1S/C29H29F2N5O/c1-17-12-23(30)6-7-24(17)21-13-19(16-36-11-10-35(3)29(36)32)14-22(15-21)28(37)34-27(20-4-5-20)26-9-8-25(31)18(2)33-26/h6-15,20,27,32H,4-5,16H2,1-3H3,(H,34,37)/b32-29+/t27-/m0/s1.

What are the key properties of N-[(S)-cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

N-[(S)-cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 501.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146488031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).