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

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 Name: 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
• Molecular Formula: C36H37F3N6O4S
• Molecular Weight: 706.79 g/mol
• Exact Mass: 706.25
• IUPAC Name: 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
• SMILES: 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
• InChI: 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
• InChIKey: YXIZCZUYCZXMJF-VTTCDHFQSA-N
• XLogP: 7.29
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.79
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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).