ethyl (6'S)-6,7-difluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate;ethyl 4',5'-difluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6S)-2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6'S)-1,6,7-trifluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate

C92H81F11N16O16S4 — CID 159666793

About ethyl (6'S)-6,7-difluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate;ethyl 4',5'-difluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6S)-2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6'S)-1,6,7-trifluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate

ethyl (6'S)-6,7-difluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate;ethyl 4',5'-difluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6S)-2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6'S)-1,6,7-trifluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate (PubChem CID 159666793) has the molecular formula C92H81F11N16O16S4 and a molecular weight of 2004.00 g/mol. Its IUPAC name is ethyl (6'S)-6,7-difluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate;ethyl 4',5'-difluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6S)-2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6'S)-1,6,7-trifluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate.

Molecular Properties

• Compound Name: ethyl (6'S)-6,7-difluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate;ethyl 4',5'-difluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6S)-2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6'S)-1,6,7-trifluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate
• PubChem CID: 159666793
• Molecular Formula: C92H81F11N16O16S4
• Molecular Weight: 2004.00 g/mol
• Exact Mass: 2002.47
• IUPAC Name: ethyl (6'S)-6,7-difluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate;ethyl 4',5'-difluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6S)-2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6'S)-1,6,7-trifluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate
• SMILES: CCOC(=O)C1=C2CC(NC(=O)OC)CN2C(c2nccs2)=NC12C=Cc1c2ccc(F)c1F.CCOC(=O)C1=C2C[C@H](NC(=O)OC)CN2C(c2nccs2)=NC12C(F)=C(F)c1c2ccc(F)c1F.CCOC(=O)C1=C2C[C@H](NC(=O)OC)CN2C(c2nccs2)=NC12CC(F)c1c2ccc(F)c1F.CCOC(=O)C1=C2C[C@H](NC(=O)OC)CN2C(c2nccs2)=NC12CCc1c2ccc(F)c1F
• InChI: InChI=1S/C23H18F4N4O4S.C23H21F3N4O4S.C23H22F2N4O4S.C23H20F2N4O4S/c1-3-35-21(32)15-13-8-10(29-22(33)34-2)9-31(13)19(20-28-6-7-36-20)30-23(15)11-4-5-12(24)16(25)14(11)17(26)18(23)27;1-3-34-21(31)17-15-8-11(28-22(32)33-2)10-30(15)19(20-27-6-7-35-20)29-23(17)9-14(25)16-12(23)4-5-13(24)18(16)26;2*1-3-33-21(30)17-16-10-12(27-22(31)32-2)11-29(16)19(20-26-8-9-34-20)28-23(17)7-6-13-14(23)4-5-15(24)18(13)25/h4-7,10H,3,8-9H2,1-2H3,(H,29,33);4-7,11,14H,3,8-10H2,1-2H3,(H,28,32);4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,27,31);4-9,12H,3,10-11H2,1-2H3,(H,27,31)/t10-,23?;11-,14?,23?;12-,23?;/m000./s1
• InChIKey: MTMVPQCNCNRYRL-FCCPYNFESA-N
• XLogP: 14.31
• TPSA: 372.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2004.00
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (6'S)-6,7-difluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate;ethyl 4',5'-difluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6S)-2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6'S)-1,6,7-trifluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate?

The IUPAC name of ethyl (6'S)-6,7-difluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate;ethyl 4',5'-difluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6S)-2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6'S)-1,6,7-trifluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate (CID 159666793) is ethyl (6'S)-6,7-difluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate;ethyl 4',5'-difluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6S)-2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6'S)-1,6,7-trifluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate.

What is the SMILES notation for ethyl (6'S)-6,7-difluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate;ethyl 4',5'-difluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6S)-2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6'S)-1,6,7-trifluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate?

The canonical SMILES for ethyl (6'S)-6,7-difluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate;ethyl 4',5'-difluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6S)-2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6'S)-1,6,7-trifluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate is CCOC(=O)C1=C2CC(NC(=O)OC)CN2C(c2nccs2)=NC12C=Cc1c2ccc(F)c1F.CCOC(=O)C1=C2C[C@H](NC(=O)OC)CN2C(c2nccs2)=NC12C(F)=C(F)c1c2ccc(F)c1F.CCOC(=O)C1=C2C[C@H](NC(=O)OC)CN2C(c2nccs2)=NC12CC(F)c1c2ccc(F)c1F.CCOC(=O)C1=C2C[C@H](NC(=O)OC)CN2C(c2nccs2)=NC12CCc1c2ccc(F)c1F.

What is the InChIKey of ethyl (6'S)-6,7-difluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate;ethyl 4',5'-difluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6S)-2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6'S)-1,6,7-trifluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate?

The InChIKey is MTMVPQCNCNRYRL-FCCPYNFESA-N. The full InChI is InChI=1S/C23H18F4N4O4S.C23H21F3N4O4S.C23H22F2N4O4S.C23H20F2N4O4S/c1-3-35-21(32)15-13-8-10(29-22(33)34-2)9-31(13)19(20-28-6-7-36-20)30-23(15)11-4-5-12(24)16(25)14(11)17(26)18(23)27;1-3-34-21(31)17-15-8-11(28-22(32)33-2)10-30(15)19(20-27-6-7-35-20)29-23(17)9-14(25)16-12(23)4-5-13(24)18(16)26;2*1-3-33-21(30)17-16-10-12(27-22(31)32-2)11-29(16)19(20-26-8-9-34-20)28-23(17)7-6-13-14(23)4-5-15(24)18(13)25/h4-7,10H,3,8-9H2,1-2H3,(H,29,33);4-7,11,14H,3,8-10H2,1-2H3,(H,28,32);4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,27,31);4-9,12H,3,10-11H2,1-2H3,(H,27,31)/t10-,23?;11-,14?,23?;12-,23?;/m000./s1.

What are the key properties of ethyl (6'S)-6,7-difluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate;ethyl 4',5'-difluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6S)-2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6'S)-1,6,7-trifluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate?

ethyl (6'S)-6,7-difluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate;ethyl 4',5'-difluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6S)-2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6'S)-1,6,7-trifluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate has a molecular weight of 2004.00 g/mol, XLogP of 14.31, 16 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6'S)-6,7-difluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate;ethyl 4',5'-difluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6S)-2',3',4',5'-tetrafluoro-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)spiro[6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-3,1'-indene]-4-carboxylate;ethyl (6'S)-1,6,7-trifluoro-6'-(methoxycarbonylamino)-1'-(1,3-thiazol-2-yl)spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate is sourced from PubChem (CID 159666793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).