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

C79H69Cl3F6N8O8S2 — CID 158522046

IUPAC(4R)-1-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-naphthalen-2-ylpentan-2-one
SMILESCn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cc3ccc4ccccc4c3)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc4c(c3Cl)[C@H]3C[C@H]3C4(F)F)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C41H36ClF2N3O4S.C38H33Cl2F4N5O4S/c1-41(2,49)16-15-32-11-12-34(35-13-14-36(42)38-37(24-52(4,50)51)46-47(3)40(35)38)39(45-32)29(18-26-19-30(43)23-31(44)20-26)22-33(48)21-25-9-10-27-7-5-6-8-28(27)17-25;1-37(2,51)10-9-23-5-6-25(26-7-8-29(39)32-30(18-54(4,52)53)46-48(3)34(26)32)33(45-23)20(11-19-12-21(41)15-22(42)13-19)14-24(50)17-49-36(40)31-27-16-28(27)38(43,44)35(31)47-49/h5-14,17,19-20,23,29,49H,18,21-22,24H2,1-4H3;5-8,12-13,15,20,27-28,51H,11,14,16-18H2,1-4H3/t29-;20-,27+,28-/m11/s1
InChIKeyHMIHVRZAXWKRII-CDZYLOSISA-N
MW1542.95 g/mol
LogP15.19
Rot. Bonds20

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

(4R)-1-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-naphthalen-2-ylpentan-2-one (PubChem CID 158522046) has the molecular formula C79H69Cl3F6N8O8S2 and a molecular weight of 1542.95 g/mol. Its IUPAC name is (4R)-1-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-naphthalen-2-ylpentan-2-one.

Molecular Properties

Compound Name(4R)-1-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-naphthalen-2-ylpentan-2-one
PubChem CID158522046
Molecular FormulaC79H69Cl3F6N8O8S2
Molecular Weight1542.95 g/mol
Exact Mass1540.36
IUPAC Name(4R)-1-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-naphthalen-2-ylpentan-2-one
SMILESCn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cc3ccc4ccccc4c3)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc4c(c3Cl)[C@H]3C[C@H]3C4(F)F)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C41H36ClF2N3O4S.C38H33Cl2F4N5O4S/c1-41(2,49)16-15-32-11-12-34(35-13-14-36(42)38-37(24-52(4,50)51)46-47(3)40(35)38)39(45-32)29(18-26-19-30(43)23-31(44)20-26)22-33(48)21-25-9-10-27-7-5-6-8-28(27)17-25;1-37(2,51)10-9-23-5-6-25(26-7-8-29(39)32-30(18-54(4,52)53)46-48(3)34(26)32)33(45-23)20(11-19-12-21(41)15-22(42)13-19)14-24(50)17-49-36(40)31-27-16-28(27)38(43,44)35(31)47-49/h5-14,17,19-20,23,29,49H,18,21-22,24H2,1-4H3;5-8,12-13,15,20,27-28,51H,11,14,16-18H2,1-4H3/t29-;20-,27+,28-/m11/s1
InChIKeyHMIHVRZAXWKRII-CDZYLOSISA-N
XLogP15.19
TPSA222.12 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001542.95
LogP ≤ 515.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-naphthalen-2-ylpentan-2-one?
The IUPAC name of (4R)-1-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-naphthalen-2-ylpentan-2-one (CID 158522046) is (4R)-1-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-naphthalen-2-ylpentan-2-one.
What is the SMILES notation for (4R)-1-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-naphthalen-2-ylpentan-2-one?
The canonical SMILES for (4R)-1-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-naphthalen-2-ylpentan-2-one is Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cc3ccc4ccccc4c3)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc4c(c3Cl)[C@H]3C[C@H]3C4(F)F)Cc3cc(F)cc(F)c3)c21.
What is the InChIKey of (4R)-1-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-naphthalen-2-ylpentan-2-one?
The InChIKey is HMIHVRZAXWKRII-CDZYLOSISA-N. The full InChI is InChI=1S/C41H36ClF2N3O4S.C38H33Cl2F4N5O4S/c1-41(2,49)16-15-32-11-12-34(35-13-14-36(42)38-37(24-52(4,50)51)46-47(3)40(35)38)39(45-32)29(18-26-19-30(43)23-31(44)20-26)22-33(48)21-25-9-10-27-7-5-6-8-28(27)17-25;1-37(2,51)10-9-23-5-6-25(26-7-8-29(39)32-30(18-54(4,52)53)46-48(3)34(26)32)33(45-23)20(11-19-12-21(41)15-22(42)13-19)14-24(50)17-49-36(40)31-27-16-28(27)38(43,44)35(31)47-49/h5-14,17,19-20,23,29,49H,18,21-22,24H2,1-4H3;5-8,12-13,15,20,27-28,51H,11,14,16-18H2,1-4H3/t29-;20-,27+,28-/m11/s1.
What are the key properties of (4R)-1-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-naphthalen-2-ylpentan-2-one?
(4R)-1-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-naphthalen-2-ylpentan-2-one has a molecular weight of 1542.95 g/mol, XLogP of 15.19, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2S,4R)-9-chloro-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-naphthalen-2-ylpentan-2-one is sourced from PubChem (CID 158522046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).