5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C35H31F3N4O2 — CID 90162808

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 90162808) has the molecular formula C35H31F3N4O2 and a molecular weight of 596.65 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• PubChem CID: 90162808
• Molecular Formula: C35H31F3N4O2
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.24
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c3c(c4ccccc42)CCCC3)ccc1F
• InChI: InChI=1S/C35H31F3N4O2/c1-39-35(44)28-18-22(12-13-29(28)38)25-9-6-14-40-34(25)30(17-21-15-23(36)19-24(37)16-21)41-33(43)20-42-31-10-4-2-7-26(31)27-8-3-5-11-32(27)42/h2,4,6-7,9-10,12-16,18-19,30H,3,5,8,11,17,20H2,1H3,(H,39,44)(H,41,43)/t30-/m0/s1
• InChIKey: WIEAKQFALXXQFA-PMERELPUSA-N
• XLogP: 6.46
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 90162808) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c3c(c4ccccc42)CCCC3)ccc1F.

What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The InChIKey is WIEAKQFALXXQFA-PMERELPUSA-N. The full InChI is InChI=1S/C35H31F3N4O2/c1-39-35(44)28-18-22(12-13-29(28)38)25-9-6-14-40-34(25)30(17-21-15-23(36)19-24(37)16-21)41-33(43)20-42-31-10-4-2-7-26(31)27-8-3-5-11-32(27)42/h2,4,6-7,9-10,12-16,18-19,30H,3,5,8,11,17,20H2,1H3,(H,39,44)(H,41,43)/t30-/m0/s1.

What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 596.65 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 90162808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).