(4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one

C39H35F7N6O3S — CID 149246085

IUPAC(4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one
SMILESCn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(C#CC(C)(C)N)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
InChIInChI=1S/C39H35F7N6O3S/c1-37(2,47)11-10-24-8-9-26(27-6-5-7-28-31(19-56(4,54)55)49-51(3)34(27)28)33(48-24)21(12-20-13-22(40)16-23(41)14-20)15-25(53)18-52-36-32(35(50-52)39(44,45)46)29-17-30(29)38(36,42)43/h5-9,13-14,16,21,29-30H,12,15,17-19,47H2,1-4H3/t21-,29+,30-/m1/s1
InChIKeyXNDCBCHMCYSMER-HAQLSYKPSA-N
MW800.80 g/mol
LogP6.96
Rot. Bonds10

About (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one

(4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one (PubChem CID 149246085) has the molecular formula C39H35F7N6O3S and a molecular weight of 800.80 g/mol. Its IUPAC name is (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one
PubChem CID149246085
Molecular FormulaC39H35F7N6O3S
Molecular Weight800.80 g/mol
Exact Mass800.24
IUPAC Name(4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one
SMILESCn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(C#CC(C)(C)N)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
InChIInChI=1S/C39H35F7N6O3S/c1-37(2,47)11-10-24-8-9-26(27-6-5-7-28-31(19-56(4,54)55)49-51(3)34(27)28)33(48-24)21(12-20-13-22(40)16-23(41)14-20)15-25(53)18-52-36-32(35(50-52)39(44,45)46)29-17-30(29)38(36,42)43/h5-9,13-14,16,21,29-30H,12,15,17-19,47H2,1-4H3/t21-,29+,30-/m1/s1
InChIKeyXNDCBCHMCYSMER-HAQLSYKPSA-N
XLogP6.96
TPSA125.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.80
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one?
The IUPAC name of (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one (CID 149246085) is (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one.
What is the SMILES notation for (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one?
The canonical SMILES for (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one is Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(C#CC(C)(C)N)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.
What is the InChIKey of (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one?
The InChIKey is XNDCBCHMCYSMER-HAQLSYKPSA-N. The full InChI is InChI=1S/C39H35F7N6O3S/c1-37(2,47)11-10-24-8-9-26(27-6-5-7-28-31(19-56(4,54)55)49-51(3)34(27)28)33(48-24)21(12-20-13-22(40)16-23(41)14-20)15-25(53)18-52-36-32(35(50-52)39(44,45)46)29-17-30(29)38(36,42)43/h5-9,13-14,16,21,29-30H,12,15,17-19,47H2,1-4H3/t21-,29+,30-/m1/s1.
What are the key properties of (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one?
(4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one has a molecular weight of 800.80 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one is sourced from PubChem (CID 149246085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).