(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-4-ethyl-2-methylmorpholin-2-yl]ethynyl]-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-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-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;propan-2-one

C87H84Cl2F12N12O9S2 — CID 160785431

IUPAC(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-4-ethyl-2-methylmorpholin-2-yl]ethynyl]-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-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-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;propan-2-one
SMILESCC(C)=O.CCN1CCO[C@](C)(C#Cc2ccc(-c3ccc(Cl)c4c(CS(C)(=O)=O)nn(C)c34)c([C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)C1.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#C[C@]4(C)CNCCO4)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/C43H41ClF6N6O4S.C41H37ClF6N6O4S.C3H6O/c1-5-55-12-13-60-42(2,22-55)11-10-27-6-7-29(30-8-9-33(44)36-34(21-61(4,58)59)52-54(3)39(30)36)37(51-27)24(14-23-15-25(45)18-26(46)16-23)17-28(57)20-56-40-35(38(53-56)41(47)48)31-19-32(31)43(40,49)50;1-40(20-49-10-11-58-40)9-8-25-4-5-27(28-6-7-31(42)34-32(19-59(3,56)57)51-53(2)37(28)34)35(50-25)22(12-21-13-23(43)16-24(44)14-21)15-26(55)18-54-38-33(36(52-54)39(45)46)29-17-30(29)41(38,47)48;1-3(2)4/h6-9,15-16,18,24,31-32,41H,5,12-14,17,19-22H2,1-4H3;4-7,13-14,16,22,29-30,39,49H,10-12,15,17-20H2,1-3H3;1-2H3/t24-,31+,32-,42-;22-,29+,30-,40-;/m11./s1
InChIKeySBDHTXJYZBYHMM-PPGFKPPQSA-N
MW1804.72 g/mol
LogP15.67
Rot. Bonds23

About (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-4-ethyl-2-methylmorpholin-2-yl]ethynyl]-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-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-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;propan-2-one

(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-4-ethyl-2-methylmorpholin-2-yl]ethynyl]-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-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-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;propan-2-one (PubChem CID 160785431) has the molecular formula C87H84Cl2F12N12O9S2 and a molecular weight of 1804.72 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-4-ethyl-2-methylmorpholin-2-yl]ethynyl]-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-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-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;propan-2-one.

Molecular Properties

Compound Name(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-4-ethyl-2-methylmorpholin-2-yl]ethynyl]-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-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-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;propan-2-one
PubChem CID160785431
Molecular FormulaC87H84Cl2F12N12O9S2
Molecular Weight1804.72 g/mol
Exact Mass1802.51
IUPAC Name(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-4-ethyl-2-methylmorpholin-2-yl]ethynyl]-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-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-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;propan-2-one
SMILESCC(C)=O.CCN1CCO[C@](C)(C#Cc2ccc(-c3ccc(Cl)c4c(CS(C)(=O)=O)nn(C)c34)c([C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)C1.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#C[C@]4(C)CNCCO4)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/C43H41ClF6N6O4S.C41H37ClF6N6O4S.C3H6O/c1-5-55-12-13-60-42(2,22-55)11-10-27-6-7-29(30-8-9-33(44)36-34(21-61(4,58)59)52-54(3)39(30)36)37(51-27)24(14-23-15-25(45)18-26(46)16-23)17-28(57)20-56-40-35(38(53-56)41(47)48)31-19-32(31)43(40,49)50;1-40(20-49-10-11-58-40)9-8-25-4-5-27(28-6-7-31(42)34-32(19-59(3,56)57)51-53(2)37(28)34)35(50-25)22(12-21-13-23(43)16-24(44)14-21)15-26(55)18-54-38-33(36(52-54)39(45)46)29-17-30(29)41(38,47)48;1-3(2)4/h6-9,15-16,18,24,31-32,41H,5,12-14,17,19-22H2,1-4H3;4-7,13-14,16,22,29-30,39,49H,10-12,15,17-20H2,1-3H3;1-2H3/t24-,31+,32-,42-;22-,29+,30-,40-;/m11./s1
InChIKeySBDHTXJYZBYHMM-PPGFKPPQSA-N
XLogP15.67
TPSA250.28 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001804.72
LogP ≤ 515.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

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-[2-[(2R)-4-ethyl-2-methylmorpholin-2-yl]ethynyl]-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-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-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;propan-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-[2-[(2R)-4-ethyl-2-methylmorpholin-2-yl]ethynyl]-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-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-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;propan-2-one?
The IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-4-ethyl-2-methylmorpholin-2-yl]ethynyl]-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-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-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;propan-2-one (CID 160785431) is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-4-ethyl-2-methylmorpholin-2-yl]ethynyl]-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-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-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;propan-2-one.
What is the SMILES notation for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-4-ethyl-2-methylmorpholin-2-yl]ethynyl]-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-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-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;propan-2-one?
The canonical SMILES for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-4-ethyl-2-methylmorpholin-2-yl]ethynyl]-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-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-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;propan-2-one is CC(C)=O.CCN1CCO[C@](C)(C#Cc2ccc(-c3ccc(Cl)c4c(CS(C)(=O)=O)nn(C)c34)c([C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)C1.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#C[C@]4(C)CNCCO4)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-[2-[(2R)-4-ethyl-2-methylmorpholin-2-yl]ethynyl]-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-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-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;propan-2-one?
The InChIKey is SBDHTXJYZBYHMM-PPGFKPPQSA-N. The full InChI is InChI=1S/C43H41ClF6N6O4S.C41H37ClF6N6O4S.C3H6O/c1-5-55-12-13-60-42(2,22-55)11-10-27-6-7-29(30-8-9-33(44)36-34(21-61(4,58)59)52-54(3)39(30)36)37(51-27)24(14-23-15-25(45)18-26(46)16-23)17-28(57)20-56-40-35(38(53-56)41(47)48)31-19-32(31)43(40,49)50;1-40(20-49-10-11-58-40)9-8-25-4-5-27(28-6-7-31(42)34-32(19-59(3,56)57)51-53(2)37(28)34)35(50-25)22(12-21-13-23(43)16-24(44)14-21)15-26(55)18-54-38-33(36(52-54)39(45)46)29-17-30(29)41(38,47)48;1-3(2)4/h6-9,15-16,18,24,31-32,41H,5,12-14,17,19-22H2,1-4H3;4-7,13-14,16,22,29-30,39,49H,10-12,15,17-20H2,1-3H3;1-2H3/t24-,31+,32-,42-;22-,29+,30-,40-;/m11./s1.
What are the key properties of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-4-ethyl-2-methylmorpholin-2-yl]ethynyl]-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-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-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;propan-2-one?
(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-4-ethyl-2-methylmorpholin-2-yl]ethynyl]-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-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-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;propan-2-one has a molecular weight of 1804.72 g/mol, XLogP of 15.67, 23 rotatable bonds, 1 hydrogen bond donors, and 21 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-[2-[(2R)-4-ethyl-2-methylmorpholin-2-yl]ethynyl]-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-[2-[(2R)-2-methylmorpholin-2-yl]ethynyl]-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;propan-2-one is sourced from PubChem (CID 160785431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).