5-[5-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

C43H35F9N8O4S — CID 166910512

IUPAC5-[5-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc3sc(N4CCN(c5ccc6c(c5)OCCO6)CC4)nc3nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F
InChIInChI=1S/C43H35F9N8O4S/c44-23-13-21(14-24(45)17-23)15-29(54-33(61)20-60-37-34(36(57-60)38(47)48)42(49,50)5-6-43(37,51)52)35-26(22-1-3-28(46)27(16-22)39(53)62)19-32-40(55-35)56-41(65-32)59-9-7-58(8-10-59)25-2-4-30-31(18-25)64-12-11-63-30/h1-4,13-14,16-19,29,38H,5-12,15,20H2,(H2,53,62)(H,54,61)
InChIKeyNDKMTKZBDFLOPQ-UHFFFAOYSA-N
MW930.85 g/mol
LogP8.18
Rot. Bonds11

About 5-[5-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide

5-[5-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (PubChem CID 166910512) has the molecular formula C43H35F9N8O4S and a molecular weight of 930.85 g/mol. Its IUPAC name is 5-[5-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[5-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
PubChem CID166910512
Molecular FormulaC43H35F9N8O4S
Molecular Weight930.85 g/mol
Exact Mass930.24
IUPAC Name5-[5-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc3sc(N4CCN(c5ccc6c(c5)OCCO6)CC4)nc3nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F
InChIInChI=1S/C43H35F9N8O4S/c44-23-13-21(14-24(45)17-23)15-29(54-33(61)20-60-37-34(36(57-60)38(47)48)42(49,50)5-6-43(37,51)52)35-26(22-1-3-28(46)27(16-22)39(53)62)19-32-40(55-35)56-41(65-32)59-9-7-58(8-10-59)25-2-4-30-31(18-25)64-12-11-63-30/h1-4,13-14,16-19,29,38H,5-12,15,20H2,(H2,53,62)(H,54,61)
InChIKeyNDKMTKZBDFLOPQ-UHFFFAOYSA-N
XLogP8.18
TPSA140.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.85
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5-[5-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?
The IUPAC name of 5-[5-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide (CID 166910512) is 5-[5-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide.
What is the SMILES notation for 5-[5-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?
The canonical SMILES for 5-[5-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cc3sc(N4CCN(c5ccc6c(c5)OCCO6)CC4)nc3nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F.
What is the InChIKey of 5-[5-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?
The InChIKey is NDKMTKZBDFLOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35F9N8O4S/c44-23-13-21(14-24(45)17-23)15-29(54-33(61)20-60-37-34(36(57-60)38(47)48)42(49,50)5-6-43(37,51)52)35-26(22-1-3-28(46)27(16-22)39(53)62)19-32-40(55-35)56-41(65-32)59-9-7-58(8-10-59)25-2-4-30-31(18-25)64-12-11-63-30/h1-4,13-14,16-19,29,38H,5-12,15,20H2,(H2,53,62)(H,54,61).
What are the key properties of 5-[5-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide?
5-[5-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide has a molecular weight of 930.85 g/mol, XLogP of 8.18, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 166910512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).