N-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide

C22H24FN5O4S — CID 144786096

IUPACN-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)[C@@]4(C)C(C=O)CC3S4=O)c2)c(C)n1
InChIInChI=1S/C22H24FN5O4S/c1-11-18(25-9-17(26-11)32-4)19(30)27-13-5-6-15(23)14(8-13)21(2)16-7-12(10-29)22(3,33(16)31)20(24)28-21/h5-6,8-10,12,16H,7H2,1-4H3,(H2,24,28)(H,27,30)/t12?,16?,21-,22-,33?/m1/s1
InChIKeyQCTMVNRVLGYUML-RJRQLEBMSA-N
MW473.53 g/mol
LogP1.87
Rot. Bonds5

About N-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide

N-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide (PubChem CID 144786096) has the molecular formula C22H24FN5O4S and a molecular weight of 473.53 g/mol. Its IUPAC name is N-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
PubChem CID144786096
Molecular FormulaC22H24FN5O4S
Molecular Weight473.53 g/mol
Exact Mass473.15
IUPAC NameN-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)[C@@]4(C)C(C=O)CC3S4=O)c2)c(C)n1
InChIInChI=1S/C22H24FN5O4S/c1-11-18(25-9-17(26-11)32-4)19(30)27-13-5-6-15(23)14(8-13)21(2)16-7-12(10-29)22(3,33(16)31)20(24)28-21/h5-6,8-10,12,16H,7H2,1-4H3,(H2,24,28)(H,27,30)/t12?,16?,21-,22-,33?/m1/s1
InChIKeyQCTMVNRVLGYUML-RJRQLEBMSA-N
XLogP1.87
TPSA136.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
CID 118307959
N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
CID 123402525
N-[3-[(1S,2R,5R)-4-amino-5-(fluoromethyl)-6-formyl-2-methyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 144786110
N-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
CID 122669352
N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 162768806
N-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118885043
N-[3-[(6S,7R)-9-amino-6-fluoro-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-chloro-3-methoxypyridine-2-carboxamide
CID 86715839
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide
CID 118866884
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N-[3-[(1R,5R)-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]-3,5-dichloropyridine-2-carboxamide
CID 126583823
N-[3-[(2S,3R)-5-amino-3-methyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122387737
N-[3-[(1R,5R)-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]-2-methylpyrimidine-5-carboxamide
CID 163985065

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide?
The IUPAC name of N-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide (CID 144786096) is N-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide is COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)[C@@]4(C)C(C=O)CC3S4=O)c2)c(C)n1.
What is the InChIKey of N-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide?
The InChIKey is QCTMVNRVLGYUML-RJRQLEBMSA-N. The full InChI is InChI=1S/C22H24FN5O4S/c1-11-18(25-9-17(26-11)32-4)19(30)27-13-5-6-15(23)14(8-13)21(2)16-7-12(10-29)22(3,33(16)31)20(24)28-21/h5-6,8-10,12,16H,7H2,1-4H3,(H2,24,28)(H,27,30)/t12?,16?,21-,22-,33?/m1/s1.
What are the key properties of N-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide?
N-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide is sourced from PubChem (CID 144786096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).