tert-butyl 4-[5-[(1S)-1-[[2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-4-ethyl-2,2-difluorocyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate

C43H47F7N10O5S2 — CID 174072370

About tert-butyl 4-[5-[(1S)-1-[[2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-4-ethyl-2,2-difluorocyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[(1S)-1-[[2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-4-ethyl-2,2-difluorocyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate (PubChem CID 174072370) has the molecular formula C43H47F7N10O5S2 and a molecular weight of 981.03 g/mol. Its IUPAC name is tert-butyl 4-[5-[(1S)-1-[[2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-4-ethyl-2,2-difluorocyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[(1S)-1-[[2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-4-ethyl-2,2-difluorocyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate
• PubChem CID: 174072370
• Molecular Formula: C43H47F7N10O5S2
• Molecular Weight: 981.03 g/mol
• Exact Mass: 980.31
• IUPAC Name: tert-butyl 4-[5-[(1S)-1-[[2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-4-ethyl-2,2-difluorocyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate
• SMILES: CC[C@H]1CC(F)(F)/C(=N\CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2nc3nc(N4CCN(C(=O)OC(C)(C)C)CC4)sc3cc2-c2cccc3c(NS(C)(=O)=O)nn(C)c23)C1=C(N)C(F)(F)F
• InChI: InChI=1S/C43H47F7N10O5S2/c1-7-23-20-42(46,47)36(32(23)35(51)43(48,49)50)52-21-31(61)53-29(17-22-15-24(44)18-25(45)16-22)33-28(26-9-8-10-27-34(26)58(5)56-37(27)57-67(6,63)64)19-30-38(54-33)55-39(66-30)59-11-13-60(14-12-59)40(62)65-41(2,3)4/h8-10,15-16,18-19,23,29H,7,11-14,17,20-21,51H2,1-6H3,(H,53,61)(H,56,57)/b35-32?,52-36-/t23-,29-/m0/s1
• InChIKey: YPBBWLDGNLUBJI-UOHVKZOKSA-N
• XLogP: 7.63
• TPSA: 190.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.03
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(1S)-1-[[2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-4-ethyl-2,2-difluorocyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[(1S)-1-[[2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-4-ethyl-2,2-difluorocyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate (CID 174072370) is tert-butyl 4-[5-[(1S)-1-[[2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-4-ethyl-2,2-difluorocyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[(1S)-1-[[2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-4-ethyl-2,2-difluorocyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[(1S)-1-[[2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-4-ethyl-2,2-difluorocyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate is CC[C@H]1CC(F)(F)/C(=N\CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2nc3nc(N4CCN(C(=O)OC(C)(C)C)CC4)sc3cc2-c2cccc3c(NS(C)(=O)=O)nn(C)c23)C1=C(N)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[5-[(1S)-1-[[2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-4-ethyl-2,2-difluorocyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate?

The InChIKey is YPBBWLDGNLUBJI-UOHVKZOKSA-N. The full InChI is InChI=1S/C43H47F7N10O5S2/c1-7-23-20-42(46,47)36(32(23)35(51)43(48,49)50)52-21-31(61)53-29(17-22-15-24(44)18-25(45)16-22)33-28(26-9-8-10-27-34(26)58(5)56-37(27)57-67(6,63)64)19-30-38(54-33)55-39(66-30)59-11-13-60(14-12-59)40(62)65-41(2,3)4/h8-10,15-16,18-19,23,29H,7,11-14,17,20-21,51H2,1-6H3,(H,53,61)(H,56,57)/b35-32?,52-36-/t23-,29-/m0/s1.

What are the key properties of tert-butyl 4-[5-[(1S)-1-[[2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-4-ethyl-2,2-difluorocyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-[(1S)-1-[[2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-4-ethyl-2,2-difluorocyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate has a molecular weight of 981.03 g/mol, XLogP of 7.63, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[(1S)-1-[[2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-4-ethyl-2,2-difluorocyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 174072370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).