(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-ethyl-3-hydroxypent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one

C41H38F7N5O4S — CID 147552186

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-ethyl-3-hydroxypent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one
SMILESCCC(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)CC
InChIInChI=1S/C41H38F7N5O4S/c1-5-39(55,6-2)13-12-26-10-11-28(29-8-7-9-30-33(21-58(4,56)57)50-52(3)36(29)30)35(49-26)23(14-22-15-24(42)18-25(43)16-22)17-27(54)20-53-38-34(37(51-53)41(46,47)48)31-19-32(31)40(38,44)45/h7-11,15-16,18,23,31-32,55H,5-6,14,17,19-21H2,1-4H3/t23-,31+,32-/m1/s1
InChIKeyFQZIABMBNFJKLD-LYGOBDSISA-N
MW829.84 g/mol
LogP7.77
Rot. Bonds12

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-ethyl-3-hydroxypent-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-ethyl-3-hydroxypent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one (PubChem CID 147552186) has the molecular formula C41H38F7N5O4S and a molecular weight of 829.84 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-ethyl-3-hydroxypent-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-ethyl-3-hydroxypent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one
PubChem CID147552186
Molecular FormulaC41H38F7N5O4S
Molecular Weight829.84 g/mol
Exact Mass829.25
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-ethyl-3-hydroxypent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one
SMILESCCC(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)CC
InChIInChI=1S/C41H38F7N5O4S/c1-5-39(55,6-2)13-12-26-10-11-28(29-8-7-9-30-33(21-58(4,56)57)50-52(3)36(29)30)35(49-26)23(14-22-15-24(42)18-25(43)16-22)17-27(54)20-53-38-34(37(51-53)41(46,47)48)31-19-32(31)40(38,44)45/h7-11,15-16,18,23,31-32,55H,5-6,14,17,19-21H2,1-4H3/t23-,31+,32-/m1/s1
InChIKeyFQZIABMBNFJKLD-LYGOBDSISA-N
XLogP7.77
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.84
LogP ≤ 57.77
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-ethyl-3-hydroxypent-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-ethyl-3-hydroxypent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one (CID 147552186) 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-ethyl-3-hydroxypent-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-ethyl-3-hydroxypent-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-ethyl-3-hydroxypent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one is CCC(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)CC.
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-ethyl-3-hydroxypent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one?
The InChIKey is FQZIABMBNFJKLD-LYGOBDSISA-N. The full InChI is InChI=1S/C41H38F7N5O4S/c1-5-39(55,6-2)13-12-26-10-11-28(29-8-7-9-30-33(21-58(4,56)57)50-52(3)36(29)30)35(49-26)23(14-22-15-24(42)18-25(43)16-22)17-27(54)20-53-38-34(37(51-53)41(46,47)48)31-19-32(31)40(38,44)45/h7-11,15-16,18,23,31-32,55H,5-6,14,17,19-21H2,1-4H3/t23-,31+,32-/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-ethyl-3-hydroxypent-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-ethyl-3-hydroxypent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one has a molecular weight of 829.84 g/mol, XLogP of 7.77, 12 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-ethyl-3-hydroxypent-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 147552186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).