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

C70H66F13N9O7S2 — CID 158088108

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

4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;deuterio(fluoro)methane;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one (PubChem CID 158088108) has the molecular formula C70H66F13N9O7S2 and a molecular weight of 1457.47 g/mol. Its IUPAC name is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;deuterio(fluoro)methane;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one.

Molecular Properties

• Compound Name: 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;deuterio(fluoro)methane;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one
• PubChem CID: 158088108
• Molecular Formula: C70H66F13N9O7S2
• Molecular Weight: 1457.47 g/mol
• Exact Mass: 1456.44
• IUPAC Name: 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;deuterio(fluoro)methane;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one
• SMILES: Cn1nc(CS(C)(=O)=O)c2c(C(F)F)ccc(-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)c21.Cn1nc(CS(C)(=O)=O)c2c(C(F)F)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.[2H]CF
• InChI: InChI=1S/C40H35F8N5O4S.C29H28F4N4O3S.CH3F/c1-39(2,55)10-9-23-5-6-25(26-7-8-27(37(43)44)31-30(18-58(4,56)57)50-52(3)35(26)31)33(49-23)20(11-19-12-21(41)15-22(42)13-19)14-24(54)17-53-36-32(34(51-53)38(45)46)28-16-29(28)40(36,47)48;1-29(2,38)10-9-19-5-6-20(26(35-19)23(34)13-16-11-17(30)14-18(31)12-16)21-7-8-22(28(32)33)25-24(15-41(4,39)40)36-37(3)27(21)25;1-2/h5-8,12-13,15,20,28-29,37-38,55H,11,14,16-18H2,1-4H3;5-8,11-12,14,23,28,38H,13,15,34H2,1-4H3;1H3/t20-,28+,29-;23-;/m10./s1/i;;1D
• InChIKey: FNTLOPRORBKOCC-ADMJBWMCSA-N
• XLogP: 13.19
• TPSA: 231.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.47
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;deuterio(fluoro)methane;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one?

The IUPAC name of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;deuterio(fluoro)methane;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one (CID 158088108) is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;deuterio(fluoro)methane;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one.

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

The canonical SMILES for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;deuterio(fluoro)methane;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one is Cn1nc(CS(C)(=O)=O)c2c(C(F)F)ccc(-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)c21.Cn1nc(CS(C)(=O)=O)c2c(C(F)F)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.[2H]CF.

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

The InChIKey is FNTLOPRORBKOCC-ADMJBWMCSA-N. The full InChI is InChI=1S/C40H35F8N5O4S.C29H28F4N4O3S.CH3F/c1-39(2,55)10-9-23-5-6-25(26-7-8-27(37(43)44)31-30(18-58(4,56)57)50-52(3)35(26)31)33(49-23)20(11-19-12-21(41)15-22(42)13-19)14-24(54)17-53-36-32(34(51-53)38(45)46)28-16-29(28)40(36,47)48;1-29(2,38)10-9-19-5-6-20(26(35-19)23(34)13-16-11-17(30)14-18(31)12-16)21-7-8-22(28(32)33)25-24(15-41(4,39)40)36-37(3)27(21)25;1-2/h5-8,12-13,15,20,28-29,37-38,55H,11,14,16-18H2,1-4H3;5-8,11-12,14,23,28,38H,13,15,34H2,1-4H3;1H3/t20-,28+,29-;23-;/m10./s1/i;;1D.

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

4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;deuterio(fluoro)methane;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one has a molecular weight of 1457.47 g/mol, XLogP of 13.19, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;deuterio(fluoro)methane;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[4-(difluoromethyl)-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one is sourced from PubChem (CID 158088108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).