3-[[4-chloro-7-[2-[(1R)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclobutane-1-carboxylic acid

C45H38ClF10N7O8S2 — CID 175912564

About 3-[[4-chloro-7-[2-[(1R)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclobutane-1-carboxylic acid

3-[[4-chloro-7-[2-[(1R)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 175912564) has the molecular formula C45H38ClF10N7O8S2 and a molecular weight of 1094.41 g/mol. Its IUPAC name is 3-[[4-chloro-7-[2-[(1R)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-chloro-7-[2-[(1R)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclobutane-1-carboxylic acid
• PubChem CID: 175912564
• Molecular Formula: C45H38ClF10N7O8S2
• Molecular Weight: 1094.41 g/mol
• Exact Mass: 1093.18
• IUPAC Name: 3-[[4-chloro-7-[2-[(1R)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclobutane-1-carboxylic acid
• SMILES: CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N(C(=O)C4CC(C(=O)O)C4)S(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O
• InChI: InChI=1S/C45H38ClF10N7O8S2/c1-42(2,72(3,68)69)10-9-25-5-6-26(27-7-8-30(46)34-36(27)62(19-43(49,50)51)60-39(34)63(73(4,70)71)40(65)21-14-22(15-21)41(66)67)35(57-25)31(13-20-11-23(47)16-24(48)12-20)58-32(64)18-61-38-33(37(59-61)45(54,55)56)28-17-29(28)44(38,52)53/h5-8,11-12,16,21-22,28-29,31H,13-15,17-19H2,1-4H3,(H,58,64)(H,66,67)/t21?,22?,28-,29+,31+/m0/s1
• InChIKey: OTZKEZUYGSOGFO-TUSDNOBJSA-N
• XLogP: 7.69
• TPSA: 203.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.41
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-7-[2-[(1R)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[[4-chloro-7-[2-[(1R)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclobutane-1-carboxylic acid (CID 175912564) is 3-[[4-chloro-7-[2-[(1R)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[[4-chloro-7-[2-[(1R)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[[4-chloro-7-[2-[(1R)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclobutane-1-carboxylic acid is CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N(C(=O)C4CC(C(=O)O)C4)S(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O.

What is the InChIKey of 3-[[4-chloro-7-[2-[(1R)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclobutane-1-carboxylic acid?

The InChIKey is OTZKEZUYGSOGFO-TUSDNOBJSA-N. The full InChI is InChI=1S/C45H38ClF10N7O8S2/c1-42(2,72(3,68)69)10-9-25-5-6-26(27-7-8-30(46)34-36(27)62(19-43(49,50)51)60-39(34)63(73(4,70)71)40(65)21-14-22(15-21)41(66)67)35(57-25)31(13-20-11-23(47)16-24(48)12-20)58-32(64)18-61-38-33(37(59-61)45(54,55)56)28-17-29(28)44(38,52)53/h5-8,11-12,16,21-22,28-29,31H,13-15,17-19H2,1-4H3,(H,58,64)(H,66,67)/t21?,22?,28-,29+,31+/m0/s1.

What are the key properties of 3-[[4-chloro-7-[2-[(1R)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclobutane-1-carboxylic acid?

3-[[4-chloro-7-[2-[(1R)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 1094.41 g/mol, XLogP of 7.69, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-7-[2-[(1R)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 175912564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).