5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;ethane

C31H29F6N5O3 — CID 144505137

About 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;ethane

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;ethane (PubChem CID 144505137) has the molecular formula C31H29F6N5O3 and a molecular weight of 633.59 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;ethane.

Molecular Properties

• Compound Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;ethane
• PubChem CID: 144505137
• Molecular Formula: C31H29F6N5O3
• Molecular Weight: 633.59 g/mol
• Exact Mass: 633.22
• IUPAC Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;ethane
• SMILES: CC.NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3O)ccc1F
• InChI: InChI=1S/C29H23F6N5O3.C2H6/c30-16-8-14(9-17(31)12-16)10-21(26-18(2-1-7-37-26)15-3-4-20(32)19(11-15)28(36)43)38-24(42)13-40-22-5-6-23(41)25(22)27(39-40)29(33,34)35;1-2/h1-4,7-9,11-12,21,23,41H,5-6,10,13H2,(H2,36,43)(H,38,42);1-2H3
• InChIKey: BAFHDGYSMWCDKB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.59
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;ethane?

The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;ethane (CID 144505137) is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;ethane.

What is the SMILES notation for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;ethane?

The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;ethane is CC.NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3O)ccc1F.

What is the InChIKey of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;ethane?

The InChIKey is BAFHDGYSMWCDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6N5O3.C2H6/c30-16-8-14(9-17(31)12-16)10-21(26-18(2-1-7-37-26)15-3-4-20(32)19(11-15)28(36)43)38-24(42)13-40-22-5-6-23(41)25(22)27(39-40)29(33,34)35;1-2/h1-4,7-9,11-12,21,23,41H,5-6,10,13H2,(H2,36,43)(H,38,42);1-2H3.

What are the key properties of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;ethane?

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;ethane has a molecular weight of 633.59 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;ethane is sourced from PubChem (CID 144505137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).