tert-butyl N-[(1R,6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]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]carbamate

C27H32F5N7O5S — CID 121278591

About tert-butyl N-[(1R,6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]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]carbamate

tert-butyl N-[(1R,6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]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]carbamate (PubChem CID 121278591) has the molecular formula C27H32F5N7O5S and a molecular weight of 661.65 g/mol. Its IUPAC name is tert-butyl N-[(1R,6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]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]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]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]carbamate
• PubChem CID: 121278591
• Molecular Formula: C27H32F5N7O5S
• Molecular Weight: 661.65 g/mol
• Exact Mass: 661.21
• IUPAC Name: tert-butyl N-[(1R,6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]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]carbamate
• SMILES: CC(C)(C)OC(=O)NC1=N[C@](C)(c2nc(NC(=O)c3cnc(OCC(F)F)cn3)ccc2F)[C@H]2CC(F)(F)CN=[S@]2(=O)C1(C)C
• InChI: InChI=1S/C27H32F5N7O5S/c1-24(2,3)44-23(41)38-22-25(4,5)45(42)16(9-27(31,32)13-35-45)26(6,39-22)20-14(28)7-8-18(36-20)37-21(40)15-10-34-19(11-33-15)43-12-17(29)30/h7-8,10-11,16-17H,9,12-13H2,1-6H3,(H,36,37,40)(H,38,39,41)/t16-,26+,45-/m1/s1
• InChIKey: HQTOZKHJFRSBBZ-ABUNWLHSSA-N
• XLogP: 4.71
• TPSA: 157.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.65
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]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]carbamate?

The IUPAC name of tert-butyl N-[(1R,6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]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]carbamate (CID 121278591) is tert-butyl N-[(1R,6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]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]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]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]carbamate?

The canonical SMILES for tert-butyl N-[(1R,6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]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]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2nc(NC(=O)c3cnc(OCC(F)F)cn3)ccc2F)[C@H]2CC(F)(F)CN=[S@]2(=O)C1(C)C.

What is the InChIKey of tert-butyl N-[(1R,6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]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]carbamate?

The InChIKey is HQTOZKHJFRSBBZ-ABUNWLHSSA-N. The full InChI is InChI=1S/C27H32F5N7O5S/c1-24(2,3)44-23(41)38-22-25(4,5)45(42)16(9-27(31,32)13-35-45)26(6,39-22)20-14(28)7-8-18(36-20)37-21(40)15-10-34-19(11-33-15)43-12-17(29)30/h7-8,10-11,16-17H,9,12-13H2,1-6H3,(H,36,37,40)(H,38,39,41)/t16-,26+,45-/m1/s1.

What are the key properties of tert-butyl N-[(1R,6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]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]carbamate?

tert-butyl N-[(1R,6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]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]carbamate has a molecular weight of 661.65 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]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]carbamate is sourced from PubChem (CID 121278591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).