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Tert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate

C36H37F3N6O4S — CID 175730417

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(-c3cc4c(c(C(F)F)c3)CN([C@@H](C(=O)Nc3nccs3)c3ncn5c3CCC5)C4=O)cc2)[C@@H](F)C1
InChIInChI=1S/C36H37F3N6O4S/c1-36(2,3)49-35(48)43-13-10-23(27(37)18-43)21-8-6-20(7-9-21)22-15-24(31(38)39)26-17-45(33(47)25(26)16-22)30(32(46)42-34-40-11-14-50-34)29-28-5-4-12-44(28)19-41-29/h6-9,11,14-16,19,23,27,30-31H,4-5,10,12-13,17-18H2,1-3H3,(H,40,42,46)/t23-,27+,30-/m1/s1
InChIKeyYXIZCZUYCZXMJF-VTTCDHFQSA-N
MW706.79 g/mol
LogP7.29
Rot. Bonds7

About Tert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate

Tert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 175730417) has the molecular formula C36H37F3N6O4S and a molecular weight of 706.79 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate
PubChem CID175730417
Molecular FormulaC36H37F3N6O4S
Molecular Weight706.79 g/mol
Exact Mass706.25
IUPAC Nametert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(-c3cc4c(c(C(F)F)c3)CN([C@@H](C(=O)Nc3nccs3)c3ncn5c3CCC5)C4=O)cc2)[C@@H](F)C1
InChIInChI=1S/C36H37F3N6O4S/c1-36(2,3)49-35(48)43-13-10-23(27(37)18-43)21-8-6-20(7-9-21)22-15-24(31(38)39)26-17-45(33(47)25(26)16-22)30(32(46)42-34-40-11-14-50-34)29-28-5-4-12-44(28)19-41-29/h6-9,11,14-16,19,23,27,30-31H,4-5,10,12-13,17-18H2,1-3H3,(H,40,42,46)/t23-,27+,30-/m1/s1
InChIKeyYXIZCZUYCZXMJF-VTTCDHFQSA-N
XLogP7.29
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.79
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze Tert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of Tert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate (CID 175730417) is tert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for Tert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2ccc(-c3cc4c(c(C(F)F)c3)CN([C@@H](C(=O)Nc3nccs3)c3ncn5c3CCC5)C4=O)cc2)[C@@H](F)C1.
What is the InChIKey of Tert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is YXIZCZUYCZXMJF-VTTCDHFQSA-N. The full InChI is InChI=1S/C36H37F3N6O4S/c1-36(2,3)49-35(48)43-13-10-23(27(37)18-43)21-8-6-20(7-9-21)22-15-24(31(38)39)26-17-45(33(47)25(26)16-22)30(32(46)42-34-40-11-14-50-34)29-28-5-4-12-44(28)19-41-29/h6-9,11,14-16,19,23,27,30-31H,4-5,10,12-13,17-18H2,1-3H3,(H,40,42,46)/t23-,27+,30-/m1/s1.
What are the key properties of Tert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate?
Tert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 706.79 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 175730417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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