6-[2-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl 2-[(1R,6R,7R)-7-(6-amino-3-fluoro-2-pyridinyl)-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate;tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate

C75H88F9N15O9S3 — CID 160934987

About 6-[2-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl 2-[(1R,6R,7R)-7-(6-amino-3-fluoro-2-pyridinyl)-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate;tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate

6-[2-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl 2-[(1R,6R,7R)-7-(6-amino-3-fluoro-2-pyridinyl)-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate;tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate (PubChem CID 160934987) has the molecular formula C75H88F9N15O9S3 and a molecular weight of 1610.81 g/mol. Its IUPAC name is 6-[2-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl 2-[(1R,6R,7R)-7-(6-amino-3-fluoro-2-pyridinyl)-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate;tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate.

Molecular Properties

• Compound Name: 6-[2-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl 2-[(1R,6R,7R)-7-(6-amino-3-fluoro-2-pyridinyl)-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate;tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate
• PubChem CID: 160934987
• Molecular Formula: C75H88F9N15O9S3
• Molecular Weight: 1610.81 g/mol
• Exact Mass: 1609.59
• IUPAC Name: 6-[2-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl 2-[(1R,6R,7R)-7-(6-amino-3-fluoro-2-pyridinyl)-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate;tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate
• SMILES: CC(C)(C)OC(=O)CC1=N[C@](C)(c2nc(N)ccc2F)[C@H]2CC(F)(F)CN=[S@]2(=O)C1(C)C.Cc1cc(C#N)cnc1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(CC(=O)OC(C)(C)C)C(C)(C)[S@@]3(=O)=NCC(F)(F)C[C@H]23)n1.Cc1cc(C#N)cnc1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(N)C(C)(C)[S@@]3(=O)=NCC(F)(F)C[C@H]23)n1
• InChI: InChI=1S/C30H34F3N5O4S.C24H25F3N6O2S.C21H29F3N4O3S/c1-17-10-18(14-34)15-35-25(17)21(39)11-19-8-9-20(31)26(37-19)29(7)23-13-30(32,33)16-36-43(23,41)28(5,6)22(38-29)12-24(40)42-27(2,3)4;1-13-7-14(10-28)11-30-19(13)17(34)8-15-5-6-16(25)20(32-15)23(4)18-9-24(26,27)12-31-36(18,35)22(2,3)21(29)33-23;1-18(2,3)31-16(29)9-13-19(4,5)32(30)14(10-21(23,24)11-26-32)20(6,28-13)17-12(22)7-8-15(25)27-17/h8-10,15,23H,11-13,16H2,1-7H3;5-7,11,18H,8-9,12H2,1-4H3,(H2,29,33);7-8,14H,9-11H2,1-6H3,(H2,25,27)/t23-,29+,43-;18-,23+,36-;14-,20+,32-/m111/s1
• InChIKey: STTLJWWPZSTRPZ-YAZGPQCXSA-N
• XLogP: 12.60
• TPSA: 376.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1610.81
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl 2-[(1R,6R,7R)-7-(6-amino-3-fluoro-2-pyridinyl)-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate;tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate?

The IUPAC name of 6-[2-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl 2-[(1R,6R,7R)-7-(6-amino-3-fluoro-2-pyridinyl)-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate;tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate (CID 160934987) is 6-[2-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl 2-[(1R,6R,7R)-7-(6-amino-3-fluoro-2-pyridinyl)-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate;tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate.

What is the SMILES notation for 6-[2-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl 2-[(1R,6R,7R)-7-(6-amino-3-fluoro-2-pyridinyl)-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate;tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate?

The canonical SMILES for 6-[2-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl 2-[(1R,6R,7R)-7-(6-amino-3-fluoro-2-pyridinyl)-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate;tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate is CC(C)(C)OC(=O)CC1=N[C@](C)(c2nc(N)ccc2F)[C@H]2CC(F)(F)CN=[S@]2(=O)C1(C)C.Cc1cc(C#N)cnc1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(CC(=O)OC(C)(C)C)C(C)(C)[S@@]3(=O)=NCC(F)(F)C[C@H]23)n1.Cc1cc(C#N)cnc1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(N)C(C)(C)[S@@]3(=O)=NCC(F)(F)C[C@H]23)n1.

What is the InChIKey of 6-[2-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl 2-[(1R,6R,7R)-7-(6-amino-3-fluoro-2-pyridinyl)-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate;tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate?

The InChIKey is STTLJWWPZSTRPZ-YAZGPQCXSA-N. The full InChI is InChI=1S/C30H34F3N5O4S.C24H25F3N6O2S.C21H29F3N4O3S/c1-17-10-18(14-34)15-35-25(17)21(39)11-19-8-9-20(31)26(37-19)29(7)23-13-30(32,33)16-36-43(23,41)28(5,6)22(38-29)12-24(40)42-27(2,3)4;1-13-7-14(10-28)11-30-19(13)17(34)8-15-5-6-16(25)20(32-15)23(4)18-9-24(26,27)12-31-36(18,35)22(2,3)21(29)33-23;1-18(2,3)31-16(29)9-13-19(4,5)32(30)14(10-21(23,24)11-26-32)20(6,28-13)17-12(22)7-8-15(25)27-17/h8-10,15,23H,11-13,16H2,1-7H3;5-7,11,18H,8-9,12H2,1-4H3,(H2,29,33);7-8,14H,9-11H2,1-6H3,(H2,25,27)/t23-,29+,43-;18-,23+,36-;14-,20+,32-/m111/s1.

What are the key properties of 6-[2-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl 2-[(1R,6R,7R)-7-(6-amino-3-fluoro-2-pyridinyl)-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate;tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate?

6-[2-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl 2-[(1R,6R,7R)-7-(6-amino-3-fluoro-2-pyridinyl)-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate;tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate has a molecular weight of 1610.81 g/mol, XLogP of 12.60, 13 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;tert-butyl 2-[(1R,6R,7R)-7-(6-amino-3-fluoro-2-pyridinyl)-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate;tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(5-cyano-3-methyl-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate is sourced from PubChem (CID 160934987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).