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

C39H32ClF8N5O4S — CID 147691650

IUPAC(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one
SMILESCn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(O)C(F)F)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C39H32ClF8N5O4S/c1-38(55,37(45)46)9-8-22-4-5-24(25-6-7-28(40)31-29(17-58(3,56)57)50-52(2)34(25)31)32(49-22)19(10-18-11-20(41)14-21(42)12-18)13-23(54)16-53-35-30(33(51-53)36(43)44)26-15-27(26)39(35,47)48/h4-7,11-12,14,19,26-27,36-37,55H,10,13,15-17H2,1-3H3/t19-,26+,27-,38?/m1/s1
InChIKeyGRCAZXDTVDRWFI-NNAAKZOJSA-N
MW854.22 g/mol
LogP7.81
Rot. Bonds12

About (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one

(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one (PubChem CID 147691650) has the molecular formula C39H32ClF8N5O4S and a molecular weight of 854.22 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one
PubChem CID147691650
Molecular FormulaC39H32ClF8N5O4S
Molecular Weight854.22 g/mol
Exact Mass853.17
IUPAC Name(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one
SMILESCn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(O)C(F)F)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C39H32ClF8N5O4S/c1-38(55,37(45)46)9-8-22-4-5-24(25-6-7-28(40)31-29(17-58(3,56)57)50-52(2)34(25)31)32(49-22)19(10-18-11-20(41)14-21(42)12-18)13-23(54)16-53-35-30(33(51-53)36(43)44)26-15-27(26)39(35,47)48/h4-7,11-12,14,19,26-27,36-37,55H,10,13,15-17H2,1-3H3/t19-,26+,27-,38?/m1/s1
InChIKeyGRCAZXDTVDRWFI-NNAAKZOJSA-N
XLogP7.81
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.22
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one?
The IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one (CID 147691650) is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one.
What is the SMILES notation for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one?
The canonical SMILES for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one is Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(O)C(F)F)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.
What is the InChIKey of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one?
The InChIKey is GRCAZXDTVDRWFI-NNAAKZOJSA-N. The full InChI is InChI=1S/C39H32ClF8N5O4S/c1-38(55,37(45)46)9-8-22-4-5-24(25-6-7-28(40)31-29(17-58(3,56)57)50-52(2)34(25)31)32(49-22)19(10-18-11-20(41)14-21(42)12-18)13-23(54)16-53-35-30(33(51-53)36(43)44)26-15-27(26)39(35,47)48/h4-7,11-12,14,19,26-27,36-37,55H,10,13,15-17H2,1-3H3/t19-,26+,27-,38?/m1/s1.
What are the key properties of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one?
(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one has a molecular weight of 854.22 g/mol, XLogP of 7.81, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one is sourced from PubChem (CID 147691650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).