5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate;2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid;hydrate

C70H58F15N11O11 — CID 159679006

About 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate;2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid;hydrate

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate;2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid;hydrate (PubChem CID 159679006) has the molecular formula C70H58F15N11O11 and a molecular weight of 1514.27 g/mol. Its IUPAC name is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate;2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid;hydrate.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate;2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid;hydrate
• PubChem CID: 159679006
• Molecular Formula: C70H58F15N11O11
• Molecular Weight: 1514.27 g/mol
• Exact Mass: 1513.41
• IUPAC Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate;2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid;hydrate
• SMILES: CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCC2=O.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC3=O)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.O.O=C(O)Cn1nc(C(F)(F)F)c2c1CCC2=O
• InChI: InChI=1S/C30H22F6N4O3.C20H16F3N3O.C11H11F3N2O3.C9H7F3N2O3.H2O/c31-18-9-15(10-19(32)13-18)8-17(27-21(2-1-7-38-27)16-3-4-23(33)22(12-16)29(37)43)11-20(41)14-40-24-5-6-25(42)26(24)28(39-40)30(34,35)36;21-13-6-11(7-14(22)10-13)8-18(24)19-15(2-1-5-26-19)12-3-4-17(23)16(9-12)20(25)27;1-2-19-8(18)5-16-6-3-4-7(17)9(6)10(15-16)11(12,13)14;10-9(11,12)8-7-4(1-2-5(7)15)14(13-8)3-6(16)17;/h1-4,7,9-10,12-13,17H,5-6,8,11,14H2,(H2,37,43);1-7,9-10,18H,8,24H2,(H2,25,27);2-5H2,1H3;1-3H2,(H,16,17);1H2/t17-;18-;;;/m10.../s1
• InChIKey: OBCDZLHZHSGQGL-YJONSZAKSA-N
• XLogP: 10.99
• TPSA: 354.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1514.27
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate;2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid;hydrate?

The IUPAC name of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate;2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid;hydrate (CID 159679006) is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate;2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid;hydrate.

What is the SMILES notation for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate;2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid;hydrate?

The canonical SMILES for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate;2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid;hydrate is CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCC2=O.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC3=O)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.O.O=C(O)Cn1nc(C(F)(F)F)c2c1CCC2=O.

What is the InChIKey of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate;2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid;hydrate?

The InChIKey is OBCDZLHZHSGQGL-YJONSZAKSA-N. The full InChI is InChI=1S/C30H22F6N4O3.C20H16F3N3O.C11H11F3N2O3.C9H7F3N2O3.H2O/c31-18-9-15(10-19(32)13-18)8-17(27-21(2-1-7-38-27)16-3-4-23(33)22(12-16)29(37)43)11-20(41)14-40-24-5-6-25(42)26(24)28(39-40)30(34,35)36;21-13-6-11(7-14(22)10-13)8-18(24)19-15(2-1-5-26-19)12-3-4-17(23)16(9-12)20(25)27;1-2-19-8(18)5-16-6-3-4-7(17)9(6)10(15-16)11(12,13)14;10-9(11,12)8-7-4(1-2-5(7)15)14(13-8)3-6(16)17;/h1-4,7,9-10,12-13,17H,5-6,8,11,14H2,(H2,37,43);1-7,9-10,18H,8,24H2,(H2,25,27);2-5H2,1H3;1-3H2,(H,16,17);1H2/t17-;18-;;;/m10.../s1.

What are the key properties of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate;2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid;hydrate?

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate;2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid;hydrate has a molecular weight of 1514.27 g/mol, XLogP of 10.99, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetate;2-[4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetic acid;hydrate is sourced from PubChem (CID 159679006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).