[(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid

C23H26F4N6O4S — CID 121268133

IUPAC[(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid
SMILESCc1cc(F)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(NC(=O)O)C(C)(C)S3(O)NCC(F)(F)C[C@H]23)n1
InChIInChI=1S/C23H26F4N6O4S/c1-11-7-12(24)9-28-16(11)18(34)31-15-6-5-13(25)17(30-15)22(4)14-8-23(26,27)10-29-38(14,37)21(2,3)19(33-22)32-20(35)36/h5-7,9,14,29,37H,8,10H2,1-4H3,(H,32,33)(H,35,36)(H,30,31,34)/t14-,22+/m1/s1
InChIKeyDPRIZIVCMPWSFE-PEBXRYMYSA-N
MW558.56 g/mol
LogP4.18
Rot. Bonds3

About [(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid

[(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid (PubChem CID 121268133) has the molecular formula C23H26F4N6O4S and a molecular weight of 558.56 g/mol. Its IUPAC name is [(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid.

Molecular Properties

Compound Name[(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid
PubChem CID121268133
Molecular FormulaC23H26F4N6O4S
Molecular Weight558.56 g/mol
Exact Mass558.17
IUPAC Name[(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid
SMILESCc1cc(F)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(NC(=O)O)C(C)(C)S3(O)NCC(F)(F)C[C@H]23)n1
InChIInChI=1S/C23H26F4N6O4S/c1-11-7-12(24)9-28-16(11)18(34)31-15-6-5-13(25)17(30-15)22(4)14-8-23(26,27)10-29-38(14,37)21(2,3)19(33-22)32-20(35)36/h5-7,9,14,29,37H,8,10H2,1-4H3,(H,32,33)(H,35,36)(H,30,31,34)/t14-,22+/m1/s1
InChIKeyDPRIZIVCMPWSFE-PEBXRYMYSA-N
XLogP4.18
TPSA148.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid?
The IUPAC name of [(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid (CID 121268133) is [(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid.
What is the SMILES notation for [(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid?
The canonical SMILES for [(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid is Cc1cc(F)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(NC(=O)O)C(C)(C)S3(O)NCC(F)(F)C[C@H]23)n1.
What is the InChIKey of [(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid?
The InChIKey is DPRIZIVCMPWSFE-PEBXRYMYSA-N. The full InChI is InChI=1S/C23H26F4N6O4S/c1-11-7-12(24)9-28-16(11)18(34)31-15-6-5-13(25)17(30-15)22(4)14-8-23(26,27)10-29-38(14,37)21(2,3)19(33-22)32-20(35)36/h5-7,9,14,29,37H,8,10H2,1-4H3,(H,32,33)(H,35,36)(H,30,31,34)/t14-,22+/m1/s1.
What are the key properties of [(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid?
[(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid has a molecular weight of 558.56 g/mol, XLogP of 4.18, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid is sourced from PubChem (CID 121268133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).