[2-[[[4-chloro-7-[2-[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite

C43H36ClF10N8O5PS — CID 168914452

About [2-[[[4-chloro-7-[2-[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite

[2-[[[4-chloro-7-[2-[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite (PubChem CID 168914452) has the molecular formula C43H36ClF10N8O5PS and a molecular weight of 1033.29 g/mol. Its IUPAC name is [2-[[[4-chloro-7-[2-[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite.

Molecular Properties

• Compound Name: [2-[[[4-chloro-7-[2-[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite
• PubChem CID: 168914452
• Molecular Formula: C43H36ClF10N8O5PS
• Molecular Weight: 1033.29 g/mol
• Exact Mass: 1032.18
• IUPAC Name: [2-[[[4-chloro-7-[2-[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite
• SMILES: CCc1ccc(-c2ccc(Cl)c3c(N(SC)C(=O)N(C)c4ccccc4OP(O)O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1
• InChI: InChI=1S/C43H36ClF10N8O5PS/c1-4-23-9-10-24(25-11-12-28(44)34-36(25)61(19-41(47,48)49)58-39(34)62(69-3)40(64)59(2)30-7-5-6-8-31(30)67-68(65)66)35(55-23)29(15-20-13-21(45)16-22(46)14-20)56-32(63)18-60-38-33(37(57-60)43(52,53)54)26-17-27(26)42(38,50)51/h5-14,16,26-27,29,65-66H,4,15,17-19H2,1-3H3,(H,56,63)/t26-,27+,29?/m0/s1
• InChIKey: AWDMUPDPNOFCKK-ZDCXKQOISA-N
• XLogP: 10.61
• TPSA: 150.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.29
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[[4-chloro-7-[2-[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite?

The IUPAC name of [2-[[[4-chloro-7-[2-[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite (CID 168914452) is [2-[[[4-chloro-7-[2-[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite.

What is the SMILES notation for [2-[[[4-chloro-7-[2-[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite?

The canonical SMILES for [2-[[[4-chloro-7-[2-[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite is CCc1ccc(-c2ccc(Cl)c3c(N(SC)C(=O)N(C)c4ccccc4OP(O)O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1.

What is the InChIKey of [2-[[[4-chloro-7-[2-[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite?

The InChIKey is AWDMUPDPNOFCKK-ZDCXKQOISA-N. The full InChI is InChI=1S/C43H36ClF10N8O5PS/c1-4-23-9-10-24(25-11-12-28(44)34-36(25)61(19-41(47,48)49)58-39(34)62(69-3)40(64)59(2)30-7-5-6-8-31(30)67-68(65)66)35(55-23)29(15-20-13-21(45)16-22(46)14-20)56-32(63)18-60-38-33(37(57-60)43(52,53)54)26-17-27(26)42(38,50)51/h5-14,16,26-27,29,65-66H,4,15,17-19H2,1-3H3,(H,56,63)/t26-,27+,29?/m0/s1.

What are the key properties of [2-[[[4-chloro-7-[2-[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite?

[2-[[[4-chloro-7-[2-[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite has a molecular weight of 1033.29 g/mol, XLogP of 10.61, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[4-chloro-7-[2-[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite is sourced from PubChem (CID 168914452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).