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

C22H25F3N6O4S — CID 135309490

IUPAC6-[[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
SMILESCC1(C)C(N)=N[C@](C)(c2nc(NC(=O)c3ccc(C(=O)O)cn3)ccc2F)[C@@H]2CC(F)(F)CNS21O
InChIInChI=1S/C22H25F3N6O4S/c1-20(2)19(26)31-21(3,14-8-22(24,25)10-28-36(14,20)35)16-12(23)5-7-15(29-16)30-17(32)13-6-4-11(9-27-13)18(33)34/h4-7,9,14,28,35H,8,10H2,1-3H3,(H2,26,31)(H,33,34)(H,29,30,32)/t14-,21-/m0/s1
InChIKeyLGOPFJQZHLHXHK-QKKBWIMNSA-N
MW526.54 g/mol
LogP3.12
Rot. Bonds4

About 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

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 (PubChem CID 135309490) has the molecular formula C22H25F3N6O4S and a molecular weight of 526.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID135309490
Molecular FormulaC22H25F3N6O4S
Molecular Weight526.54 g/mol
Exact Mass526.16
IUPAC Name6-[[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
SMILESCC1(C)C(N)=N[C@](C)(c2nc(NC(=O)c3ccc(C(=O)O)cn3)ccc2F)[C@@H]2CC(F)(F)CNS21O
InChIInChI=1S/C22H25F3N6O4S/c1-20(2)19(26)31-21(3,14-8-22(24,25)10-28-36(14,20)35)16-12(23)5-7-15(29-16)30-17(32)13-6-4-11(9-27-13)18(33)34/h4-7,9,14,28,35H,8,10H2,1-3H3,(H2,26,31)(H,33,34)(H,29,30,32)/t14-,21-/m0/s1
InChIKeyLGOPFJQZHLHXHK-QKKBWIMNSA-N
XLogP3.12
TPSA162.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(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-[(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]-5-cyanopyridine-2-carboxamide
CID 121278451
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
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-[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
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
N-[3-[(5R,6S)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 126572930
N-[6-[(1S,6S,7R)-9-amino-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
CID 121278428
tert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-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 121278575

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(N)=N[C@](C)(c2nc(NC(=O)c3ccc(C(=O)O)cn3)ccc2F)[C@@H]2CC(F)(F)CNS21O.
What is the InChIKey of 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?
The InChIKey is LGOPFJQZHLHXHK-QKKBWIMNSA-N. The full InChI is InChI=1S/C22H25F3N6O4S/c1-20(2)19(26)31-21(3,14-8-22(24,25)10-28-36(14,20)35)16-12(23)5-7-15(29-16)30-17(32)13-6-4-11(9-27-13)18(33)34/h4-7,9,14,28,35H,8,10H2,1-3H3,(H2,26,31)(H,33,34)(H,29,30,32)/t14-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 526.54 g/mol, XLogP of 3.12, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135309490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).