5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

C52H44F9N9O3S — CID 169902268

About 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (PubChem CID 169902268) has the molecular formula C52H44F9N9O3S and a molecular weight of 1046.00 g/mol. Its IUPAC name is 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
• PubChem CID: 169902268
• Molecular Formula: C52H44F9N9O3S
• Molecular Weight: 1046.00 g/mol
• Exact Mass: 1045.31
• IUPAC Name: 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
• SMILES: CC(C)(C)CC(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C#CC4=NC5=C(S4)C=C(C(=N5)[C@H](CC6=CC(=CC(=C6)F)F)NC(=O)CN7C8=C(C(=N7)C(F)F)C(CCC8(F)F)(F)F)C9=CC(=C(C=C9)F)C(=O)N
• InChI: InChI=1S/C52H44F9N9O3S/c1-50(2,3)23-41(72)69-16-4-5-37(69)48-63-24-36(65-48)28-9-6-26(7-10-28)8-13-40-66-49-38(74-40)22-32(29-11-12-34(55)33(20-29)47(62)73)43(67-49)35(19-27-17-30(53)21-31(54)18-27)64-39(71)25-70-45-42(44(68-70)46(56)57)51(58,59)14-15-52(45,60)61/h6-7,9-12,17-18,20-22,24,35,37,46H,4-5,14-16,19,23,25H2,1-3H3,(H2,62,73)(H,63,65)(H,64,71)/t35-,37-/m0/s1
• InChIKey: DKMIHVFXJGBABR-JSXFGMRASA-N
• XLogP: 9.20
• TPSA: 193.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: 2060

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.00
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

The IUPAC name of 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (CID 169902268) is 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.

What is the SMILES notation for 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

The canonical SMILES for 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is CC(C)(C)CC(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C#CC4=NC5=C(S4)C=C(C(=N5)[C@H](CC6=CC(=CC(=C6)F)F)NC(=O)CN7C8=C(C(=N7)C(F)F)C(CCC8(F)F)(F)F)C9=CC(=C(C=C9)F)C(=O)N.

What is the InChIKey of 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

The InChIKey is DKMIHVFXJGBABR-JSXFGMRASA-N. The full InChI is InChI=1S/C52H44F9N9O3S/c1-50(2,3)23-41(72)69-16-4-5-37(69)48-63-24-36(65-48)28-9-6-26(7-10-28)8-13-40-66-49-38(74-40)22-32(29-11-12-34(55)33(20-29)47(62)73)43(67-49)35(19-27-17-30(53)21-31(54)18-27)64-39(71)25-70-45-42(44(68-70)46(56)57)51(58,59)14-15-52(45,60)61/h6-7,9-12,17-18,20-22,24,35,37,46H,4-5,14-16,19,23,25H2,1-3H3,(H2,62,73)(H,63,65)(H,64,71)/t35-,37-/m0/s1.

What are the key properties of 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?

5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide has a molecular weight of 1046.00 g/mol, XLogP of 9.20, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 169902268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).