3-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]ethynyl]oxetan-3-ol;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;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

C77H65F14N11O11S2 — CID 158870383

About 3-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]ethynyl]oxetan-3-ol;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;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

3-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]ethynyl]oxetan-3-ol;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;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 158870383) has the molecular formula C77H65F14N11O11S2 and a molecular weight of 1650.54 g/mol. Its IUPAC name is 3-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]ethynyl]oxetan-3-ol;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;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: 3-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]ethynyl]oxetan-3-ol;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;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: 158870383
• Molecular Formula: C77H65F14N11O11S2
• Molecular Weight: 1650.54 g/mol
• Exact Mass: 1649.41
• IUPAC Name: 3-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]ethynyl]oxetan-3-ol;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;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: Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(C#CC4(O)COC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(C#CC4(O)COC4)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.O=C(O)Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
• InChI: InChI=1S/C39H32F7N5O5S.C28H26F2N4O4S.C10H7F5N2O2/c1-50-34-27(4-3-5-28(34)31(48-50)17-57(2,54)55)26-7-6-24(8-9-37(53)18-56-19-37)47-33(26)21(10-20-11-22(40)14-23(41)12-20)13-25(52)16-51-36-32(35(49-51)39(44,45)46)29-15-30(29)38(36,42)43;1-34-27-22(4-3-5-23(27)25(33-34)14-39(2,36)37)21-7-6-20(8-9-28(35)15-38-16-28)32-26(21)24(31)12-17-10-18(29)13-19(30)11-17;11-9(12)4-1-3(4)6-7(10(13,14)15)16-17(8(6)9)2-5(18)19/h3-7,11-12,14,21,29-30,53H,10,13,15-19H2,1-2H3;3-7,10-11,13,24,35H,12,14-16,31H2,1-2H3;3-4H,1-2H2,(H,18,19)/t21-,29+,30-;24-;3-,4+/m100/s1
• InChIKey: JBTNKVHXHMPFPF-RIHMYUOYSA-N
• XLogP: 10.99
• TPSA: 304.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1650.54
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]ethynyl]oxetan-3-ol;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;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 3-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]ethynyl]oxetan-3-ol;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;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 158870383) is 3-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]ethynyl]oxetan-3-ol;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;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 3-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]ethynyl]oxetan-3-ol;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;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 3-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]ethynyl]oxetan-3-ol;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;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 Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(C#CC4(O)COC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(C#CC4(O)COC4)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.O=C(O)Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.

What is the InChIKey of 3-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]ethynyl]oxetan-3-ol;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;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 JBTNKVHXHMPFPF-RIHMYUOYSA-N. The full InChI is InChI=1S/C39H32F7N5O5S.C28H26F2N4O4S.C10H7F5N2O2/c1-50-34-27(4-3-5-28(34)31(48-50)17-57(2,54)55)26-7-6-24(8-9-37(53)18-56-19-37)47-33(26)21(10-20-11-22(40)14-23(41)12-20)13-25(52)16-51-36-32(35(49-51)39(44,45)46)29-15-30(29)38(36,42)43;1-34-27-22(4-3-5-23(27)25(33-34)14-39(2,36)37)21-7-6-20(8-9-28(35)15-38-16-28)32-26(21)24(31)12-17-10-18(29)13-19(30)11-17;11-9(12)4-1-3(4)6-7(10(13,14)15)16-17(8(6)9)2-5(18)19/h3-7,11-12,14,21,29-30,53H,10,13,15-19H2,1-2H3;3-7,10-11,13,24,35H,12,14-16,31H2,1-2H3;3-4H,1-2H2,(H,18,19)/t21-,29+,30-;24-;3-,4+/m100/s1.

What are the key properties of 3-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]ethynyl]oxetan-3-ol;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;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?

3-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]ethynyl]oxetan-3-ol;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;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 1650.54 g/mol, XLogP of 10.99, 18 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]ethynyl]oxetan-3-ol;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-[2-(3-hydroxyoxetan-3-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;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 158870383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).