N-[(1S)-1-cyclopropyl-1-(4-fluoro-3-methylphenyl)ethyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide

C31H31FN4O2 — CID 146455789

About N-[(1S)-1-cyclopropyl-1-(4-fluoro-3-methylphenyl)ethyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide

N-[(1S)-1-cyclopropyl-1-(4-fluoro-3-methylphenyl)ethyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide (PubChem CID 146455789) has the molecular formula C31H31FN4O2 and a molecular weight of 510.61 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropyl-1-(4-fluoro-3-methylphenyl)ethyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclopropyl-1-(4-fluoro-3-methylphenyl)ethyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide
• PubChem CID: 146455789
• Molecular Formula: C31H31FN4O2
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.24
• IUPAC Name: N-[(1S)-1-cyclopropyl-1-(4-fluoro-3-methylphenyl)ethyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide
• SMILES: [H]/N=c1\occn1Cc1cc(C(=O)N[C@](C)(c2ccc(F)c(C)c2)C2CC2)cc(-c2ccnc3c2CCC3)c1
• InChI: InChI=1S/C31H31FN4O2/c1-19-14-24(8-9-27(19)32)31(2,23-6-7-23)35-29(37)22-16-20(18-36-12-13-38-30(36)33)15-21(17-22)25-10-11-34-28-5-3-4-26(25)28/h8-17,23,33H,3-7,18H2,1-2H3,(H,35,37)/b33-30-/t31-/m0/s1
• InChIKey: SXHAZYMUVHPSJW-OGLOYCFXSA-N
• XLogP: 5.66
• TPSA: 83.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropyl-1-(4-fluoro-3-methylphenyl)ethyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?

The IUPAC name of N-[(1S)-1-cyclopropyl-1-(4-fluoro-3-methylphenyl)ethyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide (CID 146455789) is N-[(1S)-1-cyclopropyl-1-(4-fluoro-3-methylphenyl)ethyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide.

What is the SMILES notation for N-[(1S)-1-cyclopropyl-1-(4-fluoro-3-methylphenyl)ethyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?

The canonical SMILES for N-[(1S)-1-cyclopropyl-1-(4-fluoro-3-methylphenyl)ethyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide is [H]/N=c1\occn1Cc1cc(C(=O)N[C@](C)(c2ccc(F)c(C)c2)C2CC2)cc(-c2ccnc3c2CCC3)c1.

What is the InChIKey of N-[(1S)-1-cyclopropyl-1-(4-fluoro-3-methylphenyl)ethyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?

The InChIKey is SXHAZYMUVHPSJW-OGLOYCFXSA-N. The full InChI is InChI=1S/C31H31FN4O2/c1-19-14-24(8-9-27(19)32)31(2,23-6-7-23)35-29(37)22-16-20(18-36-12-13-38-30(36)33)15-21(17-22)25-10-11-34-28-5-3-4-26(25)28/h8-17,23,33H,3-7,18H2,1-2H3,(H,35,37)/b33-30-/t31-/m0/s1.

What are the key properties of N-[(1S)-1-cyclopropyl-1-(4-fluoro-3-methylphenyl)ethyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?

N-[(1S)-1-cyclopropyl-1-(4-fluoro-3-methylphenyl)ethyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide has a molecular weight of 510.61 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclopropyl-1-(4-fluoro-3-methylphenyl)ethyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide is sourced from PubChem (CID 146455789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).