2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]ethanone;tert-butyl 2-[(1R,5R,6S)-5-(5-amino-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-[5-(2,2-difluoroethoxy)-2-pyridinyl]-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate

C75H93F7N10O11S3 — CID 161089970

About 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]ethanone;tert-butyl 2-[(1R,5R,6S)-5-(5-amino-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-[5-(2,2-difluoroethoxy)-2-pyridinyl]-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate

2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]ethanone;tert-butyl 2-[(1R,5R,6S)-5-(5-amino-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-[5-(2,2-difluoroethoxy)-2-pyridinyl]-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate (PubChem CID 161089970) has the molecular formula C75H93F7N10O11S3 and a molecular weight of 1539.81 g/mol. Its IUPAC name is 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]ethanone;tert-butyl 2-[(1R,5R,6S)-5-(5-amino-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-[5-(2,2-difluoroethoxy)-2-pyridinyl]-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate.

Molecular Properties

• Compound Name: 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]ethanone;tert-butyl 2-[(1R,5R,6S)-5-(5-amino-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-[5-(2,2-difluoroethoxy)-2-pyridinyl]-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate
• PubChem CID: 161089970
• Molecular Formula: C75H93F7N10O11S3
• Molecular Weight: 1539.81 g/mol
• Exact Mass: 1538.61
• IUPAC Name: 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]ethanone;tert-butyl 2-[(1R,5R,6S)-5-(5-amino-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-[5-(2,2-difluoroethoxy)-2-pyridinyl]-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate
• SMILES: CC(C)(C)OC(=O)CC1=N[C@](C)(c2cc(CC(=O)c3ccc(OCC(F)F)cn3)ccc2F)[C@@H]2CCN=[S@]2(=O)C1(C)C.CC(C)(C)OC(=O)CC1=N[C@](C)(c2cc(N)ccc2F)[C@@H]2CCN=[S@]2(=O)C1(C)C.CC1(C)C(N)=N[C@](C)(c2cc(CC(=O)c3ccc(OCC(F)F)cn3)ccc2F)[C@@H]2CCN=[S@@]21=O
• InChI: InChI=1S/C30H36F3N3O5S.C24H27F3N4O3S.C21H30FN3O3S/c1-28(2,3)41-27(38)15-24-29(4,5)42(39)25(11-12-35-42)30(6,36-24)20-13-18(7-9-21(20)31)14-23(37)22-10-8-19(16-34-22)40-17-26(32)33;1-23(2)22(28)31-24(3,20-8-9-30-35(20,23)33)16-10-14(4-6-17(16)25)11-19(32)18-7-5-15(12-29-18)34-13-21(26)27;1-19(2,3)28-18(26)12-16-20(4,5)29(27)17(9-10-24-29)21(6,25-16)14-11-13(23)7-8-15(14)22/h7-10,13,16,25-26H,11-12,14-15,17H2,1-6H3;4-7,10,12,20-21H,8-9,11,13H2,1-3H3,(H2,28,31);7-8,11,17H,9-10,12,23H2,1-6H3/t25-,30+,42+;20-,24+,35+;17-,21+,29+/m000/s1
• InChIKey: UHARQXNNKNYHNJ-WDRZFJGKSA-N
• XLogP: 13.43
• TPSA: 308.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.81
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]ethanone;tert-butyl 2-[(1R,5R,6S)-5-(5-amino-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-[5-(2,2-difluoroethoxy)-2-pyridinyl]-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate?

The IUPAC name of 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]ethanone;tert-butyl 2-[(1R,5R,6S)-5-(5-amino-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-[5-(2,2-difluoroethoxy)-2-pyridinyl]-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate (CID 161089970) is 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]ethanone;tert-butyl 2-[(1R,5R,6S)-5-(5-amino-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-[5-(2,2-difluoroethoxy)-2-pyridinyl]-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate.

What is the SMILES notation for 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]ethanone;tert-butyl 2-[(1R,5R,6S)-5-(5-amino-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-[5-(2,2-difluoroethoxy)-2-pyridinyl]-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate?

The canonical SMILES for 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]ethanone;tert-butyl 2-[(1R,5R,6S)-5-(5-amino-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-[5-(2,2-difluoroethoxy)-2-pyridinyl]-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate is CC(C)(C)OC(=O)CC1=N[C@](C)(c2cc(CC(=O)c3ccc(OCC(F)F)cn3)ccc2F)[C@@H]2CCN=[S@]2(=O)C1(C)C.CC(C)(C)OC(=O)CC1=N[C@](C)(c2cc(N)ccc2F)[C@@H]2CCN=[S@]2(=O)C1(C)C.CC1(C)C(N)=N[C@](C)(c2cc(CC(=O)c3ccc(OCC(F)F)cn3)ccc2F)[C@@H]2CCN=[S@@]21=O.

What is the InChIKey of 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]ethanone;tert-butyl 2-[(1R,5R,6S)-5-(5-amino-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-[5-(2,2-difluoroethoxy)-2-pyridinyl]-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate?

The InChIKey is UHARQXNNKNYHNJ-WDRZFJGKSA-N. The full InChI is InChI=1S/C30H36F3N3O5S.C24H27F3N4O3S.C21H30FN3O3S/c1-28(2,3)41-27(38)15-24-29(4,5)42(39)25(11-12-35-42)30(6,36-24)20-13-18(7-9-21(20)31)14-23(37)22-10-8-19(16-34-22)40-17-26(32)33;1-23(2)22(28)31-24(3,20-8-9-30-35(20,23)33)16-10-14(4-6-17(16)25)11-19(32)18-7-5-15(12-29-18)34-13-21(26)27;1-19(2,3)28-18(26)12-16-20(4,5)29(27)17(9-10-24-29)21(6,25-16)14-11-13(23)7-8-15(14)22/h7-10,13,16,25-26H,11-12,14-15,17H2,1-6H3;4-7,10,12,20-21H,8-9,11,13H2,1-3H3,(H2,28,31);7-8,11,17H,9-10,12,23H2,1-6H3/t25-,30+,42+;20-,24+,35+;17-,21+,29+/m000/s1.

What are the key properties of 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]ethanone;tert-butyl 2-[(1R,5R,6S)-5-(5-amino-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-[5-(2,2-difluoroethoxy)-2-pyridinyl]-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate?

2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]ethanone;tert-butyl 2-[(1R,5R,6S)-5-(5-amino-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-[5-(2,2-difluoroethoxy)-2-pyridinyl]-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate has a molecular weight of 1539.81 g/mol, XLogP of 13.43, 19 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]ethanone;tert-butyl 2-[(1R,5R,6S)-5-(5-amino-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate;tert-butyl 2-[(1R,5R,6S)-5-[5-[2-[5-(2,2-difluoroethoxy)-2-pyridinyl]-2-oxoethyl]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]acetate is sourced from PubChem (CID 161089970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).