[(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid

C21H26FN7O5S — CID 121268019

IUPAC[(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(NC(=O)O)C(C)(C)S4(O)NCC[C@@H]34)n2)cn1
InChIInChI=1S/C21H26FN7O5S/c1-20(2)18(28-19(31)32)29-21(3,13-7-8-25-35(13,20)33)16-11(22)5-6-14(26-16)27-17(30)12-9-24-15(34-4)10-23-12/h5-6,9-10,13,25,33H,7-8H2,1-4H3,(H,28,29)(H,31,32)(H,26,27,30)/t13-,21-/m0/s1
InChIKeySOEUEEYXPBVWDH-ZSEKCTLFSA-N
MW507.55 g/mol
LogP2.50
Rot. Bonds4

About [(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid

[(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid (PubChem CID 121268019) has the molecular formula C21H26FN7O5S and a molecular weight of 507.55 g/mol. Its IUPAC name is [(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid.

Molecular Properties

Compound Name[(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid
PubChem CID121268019
Molecular FormulaC21H26FN7O5S
Molecular Weight507.55 g/mol
Exact Mass507.17
IUPAC Name[(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(NC(=O)O)C(C)(C)S4(O)NCC[C@@H]34)n2)cn1
InChIInChI=1S/C21H26FN7O5S/c1-20(2)18(28-19(31)32)29-21(3,13-7-8-25-35(13,20)33)16-11(22)5-6-14(26-16)27-17(30)12-9-24-15(34-4)10-23-12/h5-6,9-10,13,25,33H,7-8H2,1-4H3,(H,28,29)(H,31,32)(H,26,27,30)/t13-,21-/m0/s1
InChIKeySOEUEEYXPBVWDH-ZSEKCTLFSA-N
XLogP2.50
TPSA170.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid with MolForge

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Related Compounds

[(6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid
CID 121268134
N-[6-[(5R,6R)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-5-fluoro-2-pyridinyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 121267997
N-[6-[(5R,6R)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-5-fluoro-2-pyridinyl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 121268026
tert-butyl N-[(1S,6R,7R)-7-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate
CID 121278529
[(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
N-[6-[(5R,6R)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 121268091
[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid
CID 126572917
6-[[6-[(6S,7R)-9-amino-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-7-yl]-5-fluoro-2-pyridinyl]carbamoyl]pyridine-3-carboxylic acid
CID 135309490
N-[6-[(7R,8R)-10-amino-1-hydroxy-8,11,11-trimethyl-1λ4-thia-2,9-diazabicyclo[5.4.0]undec-9-en-8-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
CID 121268076
[(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid
CID 126572923
N-[6-[(1S,5R,6R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-(difluoromethoxy)pyrazine-2-carboxamide
CID 121278481
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

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid?
The IUPAC name of [(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid (CID 121268019) is [(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid.
What is the SMILES notation for [(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid?
The canonical SMILES for [(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid is COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(NC(=O)O)C(C)(C)S4(O)NCC[C@@H]34)n2)cn1.
What is the InChIKey of [(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid?
The InChIKey is SOEUEEYXPBVWDH-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H26FN7O5S/c1-20(2)18(28-19(31)32)29-21(3,13-7-8-25-35(13,20)33)16-11(22)5-6-14(26-16)27-17(30)12-9-24-15(34-4)10-23-12/h5-6,9-10,13,25,33H,7-8H2,1-4H3,(H,28,29)(H,31,32)(H,26,27,30)/t13-,21-/m0/s1.
What are the key properties of [(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid?
[(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid has a molecular weight of 507.55 g/mol, XLogP of 2.50, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid is sourced from PubChem (CID 121268019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).