5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate

C65H59F19N10O9S2 — CID 159135176

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate (PubChem CID 159135176) has the molecular formula C65H59F19N10O9S2 and a molecular weight of 1549.34 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate.

Molecular Properties

• Compound Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate
• PubChem CID: 159135176
• Molecular Formula: C65H59F19N10O9S2
• Molecular Weight: 1549.34 g/mol
• Exact Mass: 1548.36
• IUPAC Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate
• SMILES: CCOC(=O)Cn1nc(C(F)(F)F)c2c1C(=O)CC2.CCOC(=O)Cn1nc(C(F)(F)F)c2c1C(F)(F)CC2.CCOC(=O)Cn1nc(C(F)(F)F)c2c1C1(CC2)SCCS1.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CC3)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C30H22F8N4O2.C13H15F3N2O2S2.C11H11F5N2O2.C11H11F3N2O3/c31-18-9-15(10-19(32)13-18)8-17(25-21(2-1-7-40-25)16-3-4-24(33)23(12-16)28(39)44)11-20(43)14-42-27-22(5-6-29(27,34)35)26(41-42)30(36,37)38;1-2-20-9(19)7-18-11-8(10(17-18)13(14,15)16)3-4-12(11)21-5-6-22-12;1-2-20-7(19)5-18-9-6(3-4-10(9,12)13)8(17-18)11(14,15)16;1-2-19-8(18)5-16-9-6(3-4-7(9)17)10(15-16)11(12,13)14/h1-4,7,9-10,12-13,17H,5-6,8,11,14H2,(H2,39,44);2-7H2,1H3;2-5H2,1H3;2-5H2,1H3/t17-;;;/m1.../s1
• InChIKey: KHJZJSPZIYIXQD-NMRXSTGRSA-N
• XLogP: 13.64
• TPSA: 240.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.34
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate?

The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate (CID 159135176) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate.

What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate?

The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)c2c1C(=O)CC2.CCOC(=O)Cn1nc(C(F)(F)F)c2c1C(F)(F)CC2.CCOC(=O)Cn1nc(C(F)(F)F)c2c1C1(CC2)SCCS1.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CC3)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate?

The InChIKey is KHJZJSPZIYIXQD-NMRXSTGRSA-N. The full InChI is InChI=1S/C30H22F8N4O2.C13H15F3N2O2S2.C11H11F5N2O2.C11H11F3N2O3/c31-18-9-15(10-19(32)13-18)8-17(25-21(2-1-7-40-25)16-3-4-24(33)23(12-16)28(39)44)11-20(43)14-42-27-22(5-6-29(27,34)35)26(41-42)30(36,37)38;1-2-20-9(19)7-18-11-8(10(17-18)13(14,15)16)3-4-12(11)21-5-6-22-12;1-2-20-7(19)5-18-9-6(3-4-10(9,12)13)8(17-18)11(14,15)16;1-2-19-8(18)5-16-9-6(3-4-7(9)17)10(15-16)11(12,13)14/h1-4,7,9-10,12-13,17H,5-6,8,11,14H2,(H2,39,44);2-7H2,1H3;2-5H2,1H3;2-5H2,1H3/t17-;;;/m1.../s1.

What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate?

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate has a molecular weight of 1549.34 g/mol, XLogP of 13.64, 18 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[6-oxo-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,6'-4,5-dihydrocyclopenta[d]pyrazole]-1'-yl]acetate is sourced from PubChem (CID 159135176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).