4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-ethyl-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;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;(4R)-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)-4-[3-(3-ethyl-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one

C77H71F12N11O5 — CID 157174741

About 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-ethyl-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;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;(4R)-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)-4-[3-(3-ethyl-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one

4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-ethyl-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;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;(4R)-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)-4-[3-(3-ethyl-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one (PubChem CID 157174741) has the molecular formula C77H71F12N11O5 and a molecular weight of 1458.46 g/mol. Its IUPAC name is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-ethyl-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;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;(4R)-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)-4-[3-(3-ethyl-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one.

Molecular Properties

• Compound Name: 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-ethyl-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;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;(4R)-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)-4-[3-(3-ethyl-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one
• PubChem CID: 157174741
• Molecular Formula: C77H71F12N11O5
• Molecular Weight: 1458.46 g/mol
• Exact Mass: 1457.54
• IUPAC Name: 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-ethyl-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;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;(4R)-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)-4-[3-(3-ethyl-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one
• SMILES: CCc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cccc12.CCc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)cccc12.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
• InChI: InChI=1S/C39H35F6N5O2.C28H28F2N4O.C10H8F4N2O2/c1-5-31-28-8-6-7-27(35(28)49(4)47-31)26-10-9-24(11-12-38(2,3)52)46-33(26)21(13-20-14-22(40)17-23(41)15-20)16-25(51)19-50-36-32(34(48-50)37(42)43)29-18-30(29)39(36,44)45;1-5-25-23-8-6-7-22(27(23)34(4)33-25)21-10-9-20(11-12-28(2,3)35)32-26(21)24(31)15-17-13-18(29)16-19(30)14-17;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18/h6-10,14-15,17,21,29-30,37,52H,5,13,16,18-19H2,1-4H3;6-10,13-14,16,24,35H,5,15,31H2,1-4H3;3-4,9H,1-2H2,(H,17,18)/t21-,29+,30-;24-;3-,4+/m100/s1
• InChIKey: ANWLECYFZXUVFO-RIHMYUOYSA-N
• XLogP: 14.88
• TPSA: 217.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.46
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-ethyl-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;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;(4R)-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)-4-[3-(3-ethyl-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one?

The IUPAC name of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-ethyl-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;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;(4R)-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)-4-[3-(3-ethyl-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one (CID 157174741) is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-ethyl-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;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;(4R)-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)-4-[3-(3-ethyl-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one.

What is the SMILES notation for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-ethyl-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;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;(4R)-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)-4-[3-(3-ethyl-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one?

The canonical SMILES for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-ethyl-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;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;(4R)-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)-4-[3-(3-ethyl-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one is CCc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cccc12.CCc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)cccc12.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-ethyl-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;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;(4R)-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)-4-[3-(3-ethyl-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one?

The InChIKey is ANWLECYFZXUVFO-RIHMYUOYSA-N. The full InChI is InChI=1S/C39H35F6N5O2.C28H28F2N4O.C10H8F4N2O2/c1-5-31-28-8-6-7-27(35(28)49(4)47-31)26-10-9-24(11-12-38(2,3)52)46-33(26)21(13-20-14-22(40)17-23(41)15-20)16-25(51)19-50-36-32(34(48-50)37(42)43)29-18-30(29)39(36,44)45;1-5-25-23-8-6-7-22(27(23)34(4)33-25)21-10-9-20(11-12-28(2,3)35)32-26(21)24(31)15-17-13-18(29)16-19(30)14-17;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18/h6-10,14-15,17,21,29-30,37,52H,5,13,16,18-19H2,1-4H3;6-10,13-14,16,24,35H,5,15,31H2,1-4H3;3-4,9H,1-2H2,(H,17,18)/t21-,29+,30-;24-;3-,4+/m100/s1.

What are the key properties of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-ethyl-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;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;(4R)-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)-4-[3-(3-ethyl-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one?

4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-ethyl-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;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;(4R)-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)-4-[3-(3-ethyl-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one has a molecular weight of 1458.46 g/mol, XLogP of 14.88, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(3-ethyl-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;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;(4R)-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)-4-[3-(3-ethyl-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 157174741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).