(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-(3-hydroxy-4-methylpent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one

C40H36F7N5O4S — CID 157052021

IUPAC(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-(3-hydroxy-4-methylpent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one
SMILESCC(C)C(O)C#Cc1ccc(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C40H36F7N5O4S/c1-20(2)33(54)11-9-25-8-10-27(28-6-5-7-29-32(19-57(4,55)56)49-51(3)36(28)29)35(48-25)22(12-21-13-23(41)16-24(42)14-21)15-26(53)18-52-38-34(37(50-52)40(45,46)47)30-17-31(30)39(38,43)44/h5-8,10,13-14,16,20,22,30-31,33,54H,12,15,17-19H2,1-4H3/t22-,30+,31-,33?/m1/s1
InChIKeyAAHXGWAFKLWLMY-CPEBDEJOSA-N
MW815.81 g/mol
LogP7.24
Rot. Bonds11

About (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-(3-hydroxy-4-methylpent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one

(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-(3-hydroxy-4-methylpent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one (PubChem CID 157052021) has the molecular formula C40H36F7N5O4S and a molecular weight of 815.81 g/mol. Its IUPAC name is (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-(3-hydroxy-4-methylpent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(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-(3-hydroxy-4-methylpent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one
PubChem CID157052021
Molecular FormulaC40H36F7N5O4S
Molecular Weight815.81 g/mol
Exact Mass815.24
IUPAC Name(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-(3-hydroxy-4-methylpent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one
SMILESCC(C)C(O)C#Cc1ccc(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C40H36F7N5O4S/c1-20(2)33(54)11-9-25-8-10-27(28-6-5-7-29-32(19-57(4,55)56)49-51(3)36(28)29)35(48-25)22(12-21-13-23(41)16-24(42)14-21)15-26(53)18-52-38-34(37(50-52)40(45,46)47)30-17-31(30)39(38,43)44/h5-8,10,13-14,16,20,22,30-31,33,54H,12,15,17-19H2,1-4H3/t22-,30+,31-,33?/m1/s1
InChIKeyAAHXGWAFKLWLMY-CPEBDEJOSA-N
XLogP7.24
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.81
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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-(3-hydroxy-4-methylpent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one?
The IUPAC name of (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-(3-hydroxy-4-methylpent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one (CID 157052021) is (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-(3-hydroxy-4-methylpent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (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-(3-hydroxy-4-methylpent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one?
The canonical SMILES for (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-(3-hydroxy-4-methylpent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one is CC(C)C(O)C#Cc1ccc(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.
What is the InChIKey of (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-(3-hydroxy-4-methylpent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one?
The InChIKey is AAHXGWAFKLWLMY-CPEBDEJOSA-N. The full InChI is InChI=1S/C40H36F7N5O4S/c1-20(2)33(54)11-9-25-8-10-27(28-6-5-7-29-32(19-57(4,55)56)49-51(3)36(28)29)35(48-25)22(12-21-13-23(41)16-24(42)14-21)15-26(53)18-52-38-34(37(50-52)40(45,46)47)30-17-31(30)39(38,43)44/h5-8,10,13-14,16,20,22,30-31,33,54H,12,15,17-19H2,1-4H3/t22-,30+,31-,33?/m1/s1.
What are the key properties of (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-(3-hydroxy-4-methylpent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one?
(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-(3-hydroxy-4-methylpent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one has a molecular weight of 815.81 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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-(3-hydroxy-4-methylpent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 157052021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).