(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(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;[4-chloro-7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;sulfamoyl chloride

C76H69Cl2F12N13O8S2 — CID 158584901

About (4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(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;[4-chloro-7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;sulfamoyl chloride

(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(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;[4-chloro-7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;sulfamoyl chloride (PubChem CID 158584901) has the molecular formula C76H69Cl2F12N13O8S2 and a molecular weight of 1655.49 g/mol. Its IUPAC name is (4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(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;[4-chloro-7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;sulfamoyl chloride.

Molecular Properties

• Compound Name: (4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(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;[4-chloro-7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;sulfamoyl chloride
• PubChem CID: 158584901
• Molecular Formula: C76H69Cl2F12N13O8S2
• Molecular Weight: 1655.49 g/mol
• Exact Mass: 1653.40
• IUPAC Name: (4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(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;[4-chloro-7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;sulfamoyl chloride
• SMILES: Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c2c1c(N)nn2C.Cn1nc(CS(N)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.NS(=O)(=O)Cl
• InChI: InChI=1S/C38H33ClF6N6O4S.C38H34F6N6O2.ClH2NO2S/c1-37(2,53)9-8-22-4-5-24(25-6-7-28(39)31-29(17-56(46,54)55)48-50(3)34(25)31)32(47-22)19(10-18-11-20(40)14-21(41)12-18)13-23(52)16-51-35-30(33(49-51)36(42)43)26-15-27(26)38(35,44)45;1-18-5-7-26(33-29(18)36(45)48-49(33)4)25-8-6-23(9-10-37(2,3)52)46-31(25)20(11-19-12-21(39)15-22(40)13-19)14-24(51)17-50-34-30(32(47-50)35(41)42)27-16-28(27)38(34,43)44;1-5(2,3)4/h4-7,11-12,14,19,26-27,36,53H,10,13,15-17H2,1-3H3,(H2,46,54,55);5-8,12-13,15,20,27-28,35,52H,11,14,16-17H2,1-4H3,(H2,45,48);(H2,2,3,4)/t19-,26+,27-;20-,27+,28-;/m11./s1
• InChIKey: HTRZGPRDHVPZCU-YAKXQGGCSA-N
• XLogP: 13.49
• TPSA: 318.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1655.49
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(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;[4-chloro-7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;sulfamoyl chloride?

The IUPAC name of (4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(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;[4-chloro-7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;sulfamoyl chloride (CID 158584901) is (4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(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;[4-chloro-7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;sulfamoyl chloride.

What is the SMILES notation for (4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(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;[4-chloro-7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;sulfamoyl chloride?

The canonical SMILES for (4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(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;[4-chloro-7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;sulfamoyl chloride is Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c2c1c(N)nn2C.Cn1nc(CS(N)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.NS(=O)(=O)Cl.

What is the InChIKey of (4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(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;[4-chloro-7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;sulfamoyl chloride?

The InChIKey is HTRZGPRDHVPZCU-YAKXQGGCSA-N. The full InChI is InChI=1S/C38H33ClF6N6O4S.C38H34F6N6O2.ClH2NO2S/c1-37(2,53)9-8-22-4-5-24(25-6-7-28(39)31-29(17-56(46,54)55)48-50(3)34(25)31)32(47-22)19(10-18-11-20(40)14-21(41)12-18)13-23(52)16-51-35-30(33(49-51)36(42)43)26-15-27(26)38(35,44)45;1-18-5-7-26(33-29(18)36(45)48-49(33)4)25-8-6-23(9-10-37(2,3)52)46-31(25)20(11-19-12-21(39)15-22(40)13-19)14-24(51)17-50-34-30(32(47-50)35(41)42)27-16-28(27)38(34,43)44;1-5(2,3)4/h4-7,11-12,14,19,26-27,36,53H,10,13,15-17H2,1-3H3,(H2,46,54,55);5-8,12-13,15,20,27-28,35,52H,11,14,16-17H2,1-4H3,(H2,45,48);(H2,2,3,4)/t19-,26+,27-;20-,27+,28-;/m11./s1.

What are the key properties of (4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(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;[4-chloro-7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;sulfamoyl chloride?

(4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(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;[4-chloro-7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;sulfamoyl chloride has a molecular weight of 1655.49 g/mol, XLogP of 13.49, 20 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(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;[4-chloro-7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide;sulfamoyl chloride is sourced from PubChem (CID 158584901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).