tert-butyl N-[(1R,6R,7R)-7-[6-[(3,5-dichloropyridine-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

C26H29Cl2F3N6O4S — CID 121278580

About tert-butyl N-[(1R,6R,7R)-7-[6-[(3,5-dichloropyridine-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-[(3,5-dichloropyridine-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 121278580) has the molecular formula C26H29Cl2F3N6O4S and a molecular weight of 649.52 g/mol. Its IUPAC name is tert-butyl N-[(1R,6R,7R)-7-[6-[(3,5-dichloropyridine-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-[(3,5-dichloropyridine-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: 121278580
• Molecular Formula: C26H29Cl2F3N6O4S
• Molecular Weight: 649.52 g/mol
• Exact Mass: 648.13
• IUPAC Name: tert-butyl N-[(1R,6R,7R)-7-[6-[(3,5-dichloropyridine-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)c3ncc(Cl)cc3Cl)ccc2F)[C@H]2CC(F)(F)CN=[S@]2(=O)C1(C)C
• InChI: InChI=1S/C26H29Cl2F3N6O4S/c1-23(2,3)41-22(39)36-21-24(4,5)42(40)16(10-26(30,31)12-33-42)25(6,37-21)19-15(29)7-8-17(34-19)35-20(38)18-14(28)9-13(27)11-32-18/h7-9,11,16H,10,12H2,1-6H3,(H,34,35,38)(H,36,37,39)/t16-,25+,42-/m1/s1
• InChIKey: HAMKZJVNTDIRFP-SOGWFXDFSA-N
• XLogP: 5.98
• TPSA: 135.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.52
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,6R,7R)-7-[6-[(3,5-dichloropyridine-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-[(3,5-dichloropyridine-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 121278580) is tert-butyl N-[(1R,6R,7R)-7-[6-[(3,5-dichloropyridine-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-[(3,5-dichloropyridine-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-[(3,5-dichloropyridine-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)c3ncc(Cl)cc3Cl)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-[(3,5-dichloropyridine-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 HAMKZJVNTDIRFP-SOGWFXDFSA-N. The full InChI is InChI=1S/C26H29Cl2F3N6O4S/c1-23(2,3)41-22(39)36-21-24(4,5)42(40)16(10-26(30,31)12-33-42)25(6,37-21)19-15(29)7-8-17(34-19)35-20(38)18-14(28)9-13(27)11-32-18/h7-9,11,16H,10,12H2,1-6H3,(H,34,35,38)(H,36,37,39)/t16-,25+,42-/m1/s1.

What are the key properties of tert-butyl N-[(1R,6R,7R)-7-[6-[(3,5-dichloropyridine-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-[(3,5-dichloropyridine-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 649.52 g/mol, XLogP of 5.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,6R,7R)-7-[6-[(3,5-dichloropyridine-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 121278580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).