tert-butyl 2-[5-[4-[6-(3-acetyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C50H43F9N8O4S — CID 170245535

About tert-butyl 2-[5-[4-[6-(3-acetyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[4-[6-(3-acetyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 170245535) has the molecular formula C50H43F9N8O4S and a molecular weight of 1022.99 g/mol. Its IUPAC name is tert-butyl 2-[5-[4-[6-(3-acetyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[4-[6-(3-acetyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 170245535
• Molecular Formula: C50H43F9N8O4S
• Molecular Weight: 1022.99 g/mol
• Exact Mass: 1022.30
• IUPAC Name: tert-butyl 2-[5-[4-[6-(3-acetyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(=O)c1cc(-c2cc3sc(-c4ccc(-c5cnc(C6CCCN6C(=O)OC(C)(C)C)[nH]5)cc4)nc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F
• InChI: InChI=1S/C50H43F9N8O4S/c1-24(68)31-19-28(11-12-33(31)53)32-21-37-45(64-46(72-37)27-9-7-26(8-10-27)35-22-60-44(62-35)36-6-5-15-66(36)47(70)71-48(2,3)4)63-40(32)34(18-25-16-29(51)20-30(52)17-25)61-38(69)23-67-42-39(41(65-67)43(54)55)49(56,57)13-14-50(42,58)59/h7-12,16-17,19-22,34,36,43H,5-6,13-15,18,23H2,1-4H3,(H,60,62)(H,61,69)/t34-,36?/m0/s1
• InChIKey: XAXFNWYWSDBGMV-KNPJQLEMSA-N
• XLogP: 12.32
• TPSA: 147.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.99
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[4-[6-(3-acetyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[4-[6-(3-acetyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 170245535) is tert-butyl 2-[5-[4-[6-(3-acetyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[4-[6-(3-acetyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[4-[6-(3-acetyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(=O)c1cc(-c2cc3sc(-c4ccc(-c5cnc(C6CCCN6C(=O)OC(C)(C)C)[nH]5)cc4)nc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F.

What is the InChIKey of tert-butyl 2-[5-[4-[6-(3-acetyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is XAXFNWYWSDBGMV-KNPJQLEMSA-N. The full InChI is InChI=1S/C50H43F9N8O4S/c1-24(68)31-19-28(11-12-33(31)53)32-21-37-45(64-46(72-37)27-9-7-26(8-10-27)35-22-60-44(62-35)36-6-5-15-66(36)47(70)71-48(2,3)4)63-40(32)34(18-25-16-29(51)20-30(52)17-25)61-38(69)23-67-42-39(41(65-67)43(54)55)49(56,57)13-14-50(42,58)59/h7-12,16-17,19-22,34,36,43H,5-6,13-15,18,23H2,1-4H3,(H,60,62)(H,61,69)/t34-,36?/m0/s1.

What are the key properties of tert-butyl 2-[5-[4-[6-(3-acetyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[5-[4-[6-(3-acetyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 1022.99 g/mol, XLogP of 12.32, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[4-[6-(3-acetyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170245535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).