5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-methylidene-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H23F6N5O2 — CID 89369987

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-methylidene-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-methylidene-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 89369987) has the molecular formula C30H23F6N5O2 and a molecular weight of 599.54 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-methylidene-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-methylidene-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 89369987
• Molecular Formula: C30H23F6N5O2
• Molecular Weight: 599.54 g/mol
• Exact Mass: 599.18
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-methylidene-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: C=C1Cc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2C1
• InChI: InChI=1S/C30H23F6N5O2/c1-15-7-22-25(8-15)41(40-28(22)30(34,35)36)14-26(42)39-24(11-16-9-18(31)13-19(32)10-16)27-20(3-2-6-38-27)17-4-5-23(33)21(12-17)29(37)43/h2-6,9-10,12-13,24H,1,7-8,11,14H2,(H2,37,43)(H,39,42)/t24-/m0/s1
• InChIKey: MHVJVJXBJMBRLM-DEOSSOPVSA-N
• XLogP: 5.24
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.54
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-methylidene-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-methylidene-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 89369987) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-methylidene-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-methylidene-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-methylidene-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is C=C1Cc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2C1.

What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-methylidene-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is MHVJVJXBJMBRLM-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H23F6N5O2/c1-15-7-22-25(8-15)41(40-28(22)30(34,35)36)14-26(42)39-24(11-16-9-18(31)13-19(32)10-16)27-20(3-2-6-38-27)17-4-5-23(33)21(12-17)29(37)43/h2-6,9-10,12-13,24H,1,7-8,11,14H2,(H2,37,43)(H,39,42)/t24-/m0/s1.

What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-methylidene-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-methylidene-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 599.54 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-methylidene-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 89369987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).