(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-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

C44H43ClF6N6O4S — CID 148581385

IUPAC(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-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
SMILESCC(C)N1CCO[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
InChIInChI=1S/C44H43ClF6N6O4S/c1-23(2)56-12-13-61-43(3,22-56)11-10-28-6-7-30(31-8-9-34(45)37-35(21-62(5,59)60)53-55(4)40(31)37)38(52-28)25(14-24-15-26(46)18-27(47)16-24)17-29(58)20-57-41-36(39(54-57)42(48)49)32-19-33(32)44(41,50)51/h6-9,15-16,18,23,25,32-33,42H,12-14,17,19-22H2,1-5H3/t25-,32+,33-,43-/m1/s1
InChIKeyMYURQRJWPKLLNZ-DBBIFTHASA-N
MW901.37 g/mol
LogP8.29
Rot. Bonds12

About (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-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-methyl-4-propan-2-ylmorpholin-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 (PubChem CID 148581385) has the molecular formula C44H43ClF6N6O4S and a molecular weight of 901.37 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-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.

Molecular Properties

Compound Name(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-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
PubChem CID148581385
Molecular FormulaC44H43ClF6N6O4S
Molecular Weight901.37 g/mol
Exact Mass900.27
IUPAC Name(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-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
SMILESCC(C)N1CCO[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
InChIInChI=1S/C44H43ClF6N6O4S/c1-23(2)56-12-13-61-43(3,22-56)11-10-28-6-7-30(31-8-9-34(45)37-35(21-62(5,59)60)53-55(4)40(31)37)38(52-28)25(14-24-15-26(46)18-27(47)16-24)17-29(58)20-57-41-36(39(54-57)42(48)49)32-19-33(32)44(41,50)51/h6-9,15-16,18,23,25,32-33,42H,12-14,17,19-22H2,1-5H3/t25-,32+,33-,43-/m1/s1
InChIKeyMYURQRJWPKLLNZ-DBBIFTHASA-N
XLogP8.29
TPSA112.21 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.37
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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)-2-methyl-4-propan-2-ylmorpholin-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 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)-2-methyl-4-propan-2-ylmorpholin-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?
The IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-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 (CID 148581385) is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-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.
What is the SMILES notation for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-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?
The canonical SMILES for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-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 is CC(C)N1CCO[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.
What is the InChIKey of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-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?
The InChIKey is MYURQRJWPKLLNZ-DBBIFTHASA-N. The full InChI is InChI=1S/C44H43ClF6N6O4S/c1-23(2)56-12-13-61-43(3,22-56)11-10-28-6-7-30(31-8-9-34(45)37-35(21-62(5,59)60)53-55(4)40(31)37)38(52-28)25(14-24-15-26(46)18-27(47)16-24)17-29(58)20-57-41-36(39(54-57)42(48)49)32-19-33(32)44(41,50)51/h6-9,15-16,18,23,25,32-33,42H,12-14,17,19-22H2,1-5H3/t25-,32+,33-,43-/m1/s1.
What are the key properties of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[2-[(2R)-2-methyl-4-propan-2-ylmorpholin-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-methyl-4-propan-2-ylmorpholin-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 has a molecular weight of 901.37 g/mol, XLogP of 8.29, 12 rotatable bonds, 0 hydrogen bond donors, and 10 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)-2-methyl-4-propan-2-ylmorpholin-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 is sourced from PubChem (CID 148581385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).