2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone

C23H29FN6O3S — CID 160581693

IUPAC2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone
SMILESCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)C(C)(C)[S@@]4(=O)=NCCCC[C@@H]34)n2)cn1
InChIInChI=1S/C23H29FN6O3S/c1-22(2)21(25)30-23(3,18-7-5-6-10-28-34(18,22)32)20-15(24)9-8-14(29-20)11-17(31)16-12-27-19(33-4)13-26-16/h8-9,12-13,18H,5-7,10-11H2,1-4H3,(H2,25,30)/t18-,23-,34+/m0/s1
InChIKeyRBWGIXSUBZDBFS-ZKDOBXEASA-N
MW488.59 g/mol
LogP2.83
Rot. Bonds5

About 2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone

2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone (PubChem CID 160581693) has the molecular formula C23H29FN6O3S and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone
PubChem CID160581693
Molecular FormulaC23H29FN6O3S
Molecular Weight488.59 g/mol
Exact Mass488.20
IUPAC Name2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone
SMILESCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)C(C)(C)[S@@]4(=O)=NCCCC[C@@H]34)n2)cn1
InChIInChI=1S/C23H29FN6O3S/c1-22(2)21(25)30-23(3,18-7-5-6-10-28-34(18,22)32)20-15(24)9-8-14(29-20)11-17(31)16-12-27-19(33-4)13-26-16/h8-9,12-13,18H,5-7,10-11H2,1-4H3,(H2,25,30)/t18-,23-,34+/m0/s1
InChIKeyRBWGIXSUBZDBFS-ZKDOBXEASA-N
XLogP2.83
TPSA132.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[(1S,6R,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]-1-(5-methoxypyrazin-2-yl)ethanone
CID 157213285
tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate
CID 159320922
2-[6-[(1S,5R,6S)-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]-1-(3-chloro-5-fluoro-2-pyridinyl)ethanone
CID 148536631
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-[(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
tert-butyl 2-[(1R,6R,7R)-7-[3-fluoro-6-[2-oxo-2-[5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]ethyl]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate
CID 160650009
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
2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158456964
tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate
CID 158652419
2-[6-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-5-fluoro-2-pyridinyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 158895356
2-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 157322608
N-[6-[(5R,6S)-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]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 145058770

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone?
The IUPAC name of 2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone (CID 160581693) is 2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone?
The canonical SMILES for 2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone is COc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)C(C)(C)[S@@]4(=O)=NCCCC[C@@H]34)n2)cn1.
What is the InChIKey of 2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone?
The InChIKey is RBWGIXSUBZDBFS-ZKDOBXEASA-N. The full InChI is InChI=1S/C23H29FN6O3S/c1-22(2)21(25)30-23(3,18-7-5-6-10-28-34(18,22)32)20-15(24)9-8-14(29-20)11-17(31)16-12-27-19(33-4)13-26-16/h8-9,12-13,18H,5-7,10-11H2,1-4H3,(H2,25,30)/t18-,23-,34+/m0/s1.
What are the key properties of 2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone?
2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone has a molecular weight of 488.59 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 160581693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).