5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide;5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

C73H53F20N9O7 — CID 160725560

About 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide;5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide;5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (PubChem CID 160725560) has the molecular formula C73H53F20N9O7 and a molecular weight of 1548.24 g/mol. Its IUPAC name is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide;5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide;5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
• PubChem CID: 160725560
• Molecular Formula: C73H53F20N9O7
• Molecular Weight: 1548.24 g/mol
• Exact Mass: 1547.37
• IUPAC Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide;5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
• SMILES: NC(=O)c1cc(-c2ccc(C#CC3(O)CC(F)(F)C3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2ccc(C#CC3(O)CC(F)(F)C3)nc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
• InChI: InChI=1S/C37H26F10N4O3.C26H20F5N3O2.C10H7F5N2O2/c38-20-8-17(9-21(39)12-20)7-19(10-23(52)14-51-32-29(31(50-51)37(45,46)47)25-13-27(25)36(32,43)44)30-24(18-1-4-28(40)26(11-18)33(48)53)3-2-22(49-30)5-6-34(54)15-35(41,42)16-34;27-16-7-14(8-17(28)11-16)9-22(32)23-19(15-1-4-21(29)20(10-15)24(33)35)3-2-18(34-23)5-6-25(36)12-26(30,31)13-25;11-9(12)4-1-3(4)6-7(10(13,14)15)16-17(8(6)9)2-5(18)19/h1-4,8-9,11-12,19,25,27,54H,7,10,13-16H2,(H2,48,53);1-4,7-8,10-11,22,36H,9,12-13,32H2,(H2,33,35);3-4H,1-2H2,(H,18,19)/t19-,25+,27-;22-;3-,4+/m100/s1
• InChIKey: RTQVXVCHJJDGSJ-OQEORLRHSA-N
• XLogP: 13.40
• TPSA: 268.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1548.24
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide;5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?

The IUPAC name of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide;5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (CID 160725560) is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide;5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.

What is the SMILES notation for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide;5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?

The canonical SMILES for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide;5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is NC(=O)c1cc(-c2ccc(C#CC3(O)CC(F)(F)C3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2ccc(C#CC3(O)CC(F)(F)C3)nc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.

What is the InChIKey of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide;5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?

The InChIKey is RTQVXVCHJJDGSJ-OQEORLRHSA-N. The full InChI is InChI=1S/C37H26F10N4O3.C26H20F5N3O2.C10H7F5N2O2/c38-20-8-17(9-21(39)12-20)7-19(10-23(52)14-51-32-29(31(50-51)37(45,46)47)25-13-27(25)36(32,43)44)30-24(18-1-4-28(40)26(11-18)33(48)53)3-2-22(49-30)5-6-34(54)15-35(41,42)16-34;27-16-7-14(8-17(28)11-16)9-22(32)23-19(15-1-4-21(29)20(10-15)24(33)35)3-2-18(34-23)5-6-25(36)12-26(30,31)13-25;11-9(12)4-1-3(4)6-7(10(13,14)15)16-17(8(6)9)2-5(18)19/h1-4,8-9,11-12,19,25,27,54H,7,10,13-16H2,(H2,48,53);1-4,7-8,10-11,22,36H,9,12-13,32H2,(H2,33,35);3-4H,1-2H2,(H,18,19)/t19-,25+,27-;22-;3-,4+/m100/s1.

What are the key properties of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide;5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide;5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid has a molecular weight of 1548.24 g/mol, XLogP of 13.40, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide;5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is sourced from PubChem (CID 160725560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).