tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate

C37H41FN6O6S — CID 58044039

IUPACtert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc(C4CN(C(=O)OC(C)(C)C)C4)[nH]n3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O
InChIInChI=1S/C37H41FN6O6S/c1-20(45)49-19-27-26(13-23(38)14-30(27)44-11-10-25-24-8-6-7-9-31(24)51-33(25)35(44)47)21-12-29(34(46)42(5)16-21)39-32-15-28(40-41-32)22-17-43(18-22)36(48)50-37(2,3)4/h12-16,22H,6-11,17-19H2,1-5H3,(H2,39,40,41)
InChIKeyQQPHLVGMQOFVCV-UHFFFAOYSA-N
MW716.84 g/mol
LogP6.20
Rot. Bonds7

About tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate (PubChem CID 58044039) has the molecular formula C37H41FN6O6S and a molecular weight of 716.84 g/mol. Its IUPAC name is tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate
PubChem CID58044039
Molecular FormulaC37H41FN6O6S
Molecular Weight716.84 g/mol
Exact Mass716.28
IUPAC Nametert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc(C4CN(C(=O)OC(C)(C)C)C4)[nH]n3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O
InChIInChI=1S/C37H41FN6O6S/c1-20(45)49-19-27-26(13-23(38)14-30(27)44-11-10-25-24-8-6-7-9-31(24)51-33(25)35(44)47)21-12-29(34(46)42(5)16-21)39-32-15-28(40-41-32)22-17-43(18-22)36(48)50-37(2,3)4/h12-16,22H,6-11,17-19H2,1-5H3,(H2,39,40,41)
InChIKeyQQPHLVGMQOFVCV-UHFFFAOYSA-N
XLogP6.20
TPSA138.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate (CID 58044039) is tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate is CC(=O)OCc1c(-c2cc(Nc3cc(C4CN(C(=O)OC(C)(C)C)C4)[nH]n3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O.
What is the InChIKey of tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate?
The InChIKey is QQPHLVGMQOFVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN6O6S/c1-20(45)49-19-27-26(13-23(38)14-30(27)44-11-10-25-24-8-6-7-9-31(24)51-33(25)35(44)47)21-12-29(34(46)42(5)16-21)39-32-15-28(40-41-32)22-17-43(18-22)36(48)50-37(2,3)4/h12-16,22H,6-11,17-19H2,1-5H3,(H2,39,40,41).
What are the key properties of tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate has a molecular weight of 716.84 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 58044039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).