tert-butyl 2-[5-[4-[6-(3-carbamoyl-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

C49H42F9N9O4S — CID 170248781

About tert-butyl 2-[5-[4-[6-(3-carbamoyl-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-carbamoyl-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 170248781) has the molecular formula C49H42F9N9O4S and a molecular weight of 1023.98 g/mol. Its IUPAC name is tert-butyl 2-[5-[4-[6-(3-carbamoyl-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-carbamoyl-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: 170248781
• Molecular Formula: C49H42F9N9O4S
• Molecular Weight: 1023.98 g/mol
• Exact Mass: 1023.29
• IUPAC Name: tert-butyl 2-[5-[4-[6-(3-carbamoyl-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(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3nc4nc([C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn5nc(C(F)F)c6c5C(F)(F)CCC6(F)F)c(-c5ccc(F)c(C(N)=O)c5)cc4s3)cc2)[nH]1
• InChI: InChI=1S/C49H42F9N9O4S/c1-47(2,3)71-46(70)66-14-4-5-34(66)43-60-21-33(62-43)24-6-8-25(9-7-24)45-64-44-35(72-45)20-29(26-10-11-31(52)30(18-26)42(59)69)38(63-44)32(17-23-15-27(50)19-28(51)16-23)61-36(68)22-67-40-37(39(65-67)41(53)54)48(55,56)12-13-49(40,57)58/h6-11,15-16,18-21,32,34,41H,4-5,12-14,17,22H2,1-3H3,(H2,59,69)(H,60,62)(H,61,68)/t32-,34?/m0/s1
• InChIKey: BMUNZZGRXYHHRV-TXEYEHERSA-N
• XLogP: 11.22
• TPSA: 174.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.98
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[4-[6-(3-carbamoyl-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-carbamoyl-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 170248781) is tert-butyl 2-[5-[4-[6-(3-carbamoyl-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-carbamoyl-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-carbamoyl-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(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3nc4nc([C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn5nc(C(F)F)c6c5C(F)(F)CCC6(F)F)c(-c5ccc(F)c(C(N)=O)c5)cc4s3)cc2)[nH]1.

What is the InChIKey of tert-butyl 2-[5-[4-[6-(3-carbamoyl-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 BMUNZZGRXYHHRV-TXEYEHERSA-N. The full InChI is InChI=1S/C49H42F9N9O4S/c1-47(2,3)71-46(70)66-14-4-5-34(66)43-60-21-33(62-43)24-6-8-25(9-7-24)45-64-44-35(72-45)20-29(26-10-11-31(52)30(18-26)42(59)69)38(63-44)32(17-23-15-27(50)19-28(51)16-23)61-36(68)22-67-40-37(39(65-67)41(53)54)48(55,56)12-13-49(40,57)58/h6-11,15-16,18-21,32,34,41H,4-5,12-14,17,22H2,1-3H3,(H2,59,69)(H,60,62)(H,61,68)/t32-,34?/m0/s1.

What are the key properties of tert-butyl 2-[5-[4-[6-(3-carbamoyl-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-carbamoyl-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 1023.98 g/mol, XLogP of 11.22, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[4-[6-(3-carbamoyl-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 170248781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).