4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

C75H69F12N13O5 — CID 158149053

About 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (PubChem CID 158149053) has the molecular formula C75H69F12N13O5 and a molecular weight of 1460.44 g/mol. Its IUPAC name is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.

Molecular Properties

• Compound Name: 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
• PubChem CID: 158149053
• Molecular Formula: C75H69F12N13O5
• Molecular Weight: 1460.44 g/mol
• Exact Mass: 1459.54
• IUPAC Name: 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
• SMILES: Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c2c1c(N)nn2C.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](N)Cc2cc(F)cc(F)c2)c2c1c(N)nn2C.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
• InChI: InChI=1S/C38H34F6N6O2.C27H27F2N5O.C10H8F4N2O2/c1-18-5-7-26(33-29(18)36(45)48-49(33)4)25-8-6-23(9-10-37(2,3)52)46-31(25)20(11-19-12-21(39)15-22(40)13-19)14-24(51)17-50-34-30(32(47-50)35(41)42)27-16-28(27)38(34,43)44;1-15-5-7-21(25-23(15)26(31)33-34(25)4)20-8-6-19(9-10-27(2,3)35)32-24(20)22(30)13-16-11-17(28)14-18(29)12-16;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18/h5-8,12-13,15,20,27-28,35,52H,11,14,16-17H2,1-4H3,(H2,45,48);5-8,11-12,14,22,35H,13,30H2,1-4H3,(H2,31,33);3-4,9H,1-2H2,(H,17,18)/t20-,27+,28-;22-;3-,4+/m100/s1
• InChIKey: FUWIPQXKZNRMND-VUZGKXQPSA-N
• XLogP: 13.54
• TPSA: 269.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1460.44
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?

The IUPAC name of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (CID 158149053) is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.

What is the SMILES notation for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?

The canonical SMILES for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c2c1c(N)nn2C.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](N)Cc2cc(F)cc(F)c2)c2c1c(N)nn2C.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.

What is the InChIKey of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?

The InChIKey is FUWIPQXKZNRMND-VUZGKXQPSA-N. The full InChI is InChI=1S/C38H34F6N6O2.C27H27F2N5O.C10H8F4N2O2/c1-18-5-7-26(33-29(18)36(45)48-49(33)4)25-8-6-23(9-10-37(2,3)52)46-31(25)20(11-19-12-21(39)15-22(40)13-19)14-24(51)17-50-34-30(32(47-50)35(41)42)27-16-28(27)38(34,43)44;1-15-5-7-21(25-23(15)26(31)33-34(25)4)20-8-6-19(9-10-27(2,3)35)32-24(20)22(30)13-16-11-17(28)14-18(29)12-16;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18/h5-8,12-13,15,20,27-28,35,52H,11,14,16-17H2,1-4H3,(H2,45,48);5-8,11-12,14,22,35H,13,30H2,1-4H3,(H2,31,33);3-4,9H,1-2H2,(H,17,18)/t20-,27+,28-;22-;3-,4+/m100/s1.

What are the key properties of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?

4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid has a molecular weight of 1460.44 g/mol, XLogP of 13.54, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-amino-1,4-dimethylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is sourced from PubChem (CID 158149053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).