2-[3-(difluoromethyl)-4,7,7-trifluoro-4-phosphanyl-3a,5,6,7a-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide

C39H31F7N7O2P — CID 145080811

About 2-[3-(difluoromethyl)-4,7,7-trifluoro-4-phosphanyl-3a,5,6,7a-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide

2-[3-(difluoromethyl)-4,7,7-trifluoro-4-phosphanyl-3a,5,6,7a-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide (PubChem CID 145080811) has the molecular formula C39H31F7N7O2P and a molecular weight of 793.68 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4,7,7-trifluoro-4-phosphanyl-3a,5,6,7a-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(difluoromethyl)-4,7,7-trifluoro-4-phosphanyl-3a,5,6,7a-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide
• PubChem CID: 145080811
• Molecular Formula: C39H31F7N7O2P
• Molecular Weight: 793.68 g/mol
• Exact Mass: 793.22
• IUPAC Name: 2-[3-(difluoromethyl)-4,7,7-trifluoro-4-phosphanyl-3a,5,6,7a-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide
• SMILES: O=C(CN1N=C(C(F)F)C2C1C(F)(F)CCC2(F)P)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#Cc2cncnc2)ccc1-c1ccc2c(c1)C(=O)NC21CC1
• InChI: InChI=1S/C39H31F7N7O2P/c40-23-11-21(12-24(41)15-23)13-29(50-30(54)18-53-34-31(33(52-53)35(42)43)39(46,56)10-9-38(34,44)45)32-26(5-4-25(49-32)3-1-20-16-47-19-48-17-20)22-2-6-28-27(14-22)36(55)51-37(28)7-8-37/h2,4-6,11-12,14-17,19,29,31,34-35H,7-10,13,18,56H2,(H,50,54)(H,51,55)/t29-,31?,34?,39?/m0/s1
• InChIKey: QWTOHFNRAWYJKH-FWJGORDXSA-N
• XLogP: 6.24
• TPSA: 112.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.68
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4,7,7-trifluoro-4-phosphanyl-3a,5,6,7a-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide?

The IUPAC name of 2-[3-(difluoromethyl)-4,7,7-trifluoro-4-phosphanyl-3a,5,6,7a-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide (CID 145080811) is 2-[3-(difluoromethyl)-4,7,7-trifluoro-4-phosphanyl-3a,5,6,7a-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide.

What is the SMILES notation for 2-[3-(difluoromethyl)-4,7,7-trifluoro-4-phosphanyl-3a,5,6,7a-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide?

The canonical SMILES for 2-[3-(difluoromethyl)-4,7,7-trifluoro-4-phosphanyl-3a,5,6,7a-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide is O=C(CN1N=C(C(F)F)C2C1C(F)(F)CCC2(F)P)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#Cc2cncnc2)ccc1-c1ccc2c(c1)C(=O)NC21CC1.

What is the InChIKey of 2-[3-(difluoromethyl)-4,7,7-trifluoro-4-phosphanyl-3a,5,6,7a-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide?

The InChIKey is QWTOHFNRAWYJKH-FWJGORDXSA-N. The full InChI is InChI=1S/C39H31F7N7O2P/c40-23-11-21(12-24(41)15-23)13-29(50-30(54)18-53-34-31(33(52-53)35(42)43)39(46,56)10-9-38(34,44)45)32-26(5-4-25(49-32)3-1-20-16-47-19-48-17-20)22-2-6-28-27(14-22)36(55)51-37(28)7-8-37/h2,4-6,11-12,14-17,19,29,31,34-35H,7-10,13,18,56H2,(H,50,54)(H,51,55)/t29-,31?,34?,39?/m0/s1.

What are the key properties of 2-[3-(difluoromethyl)-4,7,7-trifluoro-4-phosphanyl-3a,5,6,7a-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide?

2-[3-(difluoromethyl)-4,7,7-trifluoro-4-phosphanyl-3a,5,6,7a-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 793.68 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(difluoromethyl)-4,7,7-trifluoro-4-phosphanyl-3a,5,6,7a-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl)-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 145080811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).