5-[[5-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]methyl]-1H-pyrido[3,4-b]pyrazin-2-one

C19H17FN6OS — CID 158672056

IUPAC5-[[5-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]methyl]-1H-pyrido[3,4-b]pyrazin-2-one
SMILESC[C@]1(c2cc(Cc3nccc4[nH]c(=O)cnc34)cnc2F)N=C(N)S[C@H]2C[C@H]21
InChIInChI=1S/C19H17FN6OS/c1-19(10-6-14(10)28-18(21)26-19)11-4-9(7-24-17(11)20)5-13-16-12(2-3-22-13)25-15(27)8-23-16/h2-4,7-8,10,14H,5-6H2,1H3,(H2,21,26)(H,25,27)/t10-,14+,19+/m1/s1
InChIKeyGNRAWMNVOIDQHQ-UOTLPGLASA-N
MW396.45 g/mol
LogP2.11
Rot. Bonds3

About 5-[[5-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]methyl]-1H-pyrido[3,4-b]pyrazin-2-one

5-[[5-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]methyl]-1H-pyrido[3,4-b]pyrazin-2-one (PubChem CID 158672056) has the molecular formula C19H17FN6OS and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-[[5-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]methyl]-1H-pyrido[3,4-b]pyrazin-2-one.

Molecular Properties

Compound Name5-[[5-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]methyl]-1H-pyrido[3,4-b]pyrazin-2-one
PubChem CID158672056
Molecular FormulaC19H17FN6OS
Molecular Weight396.45 g/mol
Exact Mass396.12
IUPAC Name5-[[5-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]methyl]-1H-pyrido[3,4-b]pyrazin-2-one
SMILESC[C@]1(c2cc(Cc3nccc4[nH]c(=O)cnc34)cnc2F)N=C(N)S[C@H]2C[C@H]21
InChIInChI=1S/C19H17FN6OS/c1-19(10-6-14(10)28-18(21)26-19)11-4-9(7-24-17(11)20)5-13-16-12(2-3-22-13)25-15(27)8-23-16/h2-4,7-8,10,14H,5-6H2,1H3,(H2,21,26)(H,25,27)/t10-,14+,19+/m1/s1
InChIKeyGNRAWMNVOIDQHQ-UOTLPGLASA-N
XLogP2.11
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]methyl]-1H-pyrido[3,4-b]pyrazin-2-one?
The IUPAC name of 5-[[5-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]methyl]-1H-pyrido[3,4-b]pyrazin-2-one (CID 158672056) is 5-[[5-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]methyl]-1H-pyrido[3,4-b]pyrazin-2-one.
What is the SMILES notation for 5-[[5-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]methyl]-1H-pyrido[3,4-b]pyrazin-2-one?
The canonical SMILES for 5-[[5-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]methyl]-1H-pyrido[3,4-b]pyrazin-2-one is C[C@]1(c2cc(Cc3nccc4[nH]c(=O)cnc34)cnc2F)N=C(N)S[C@H]2C[C@H]21.
What is the InChIKey of 5-[[5-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]methyl]-1H-pyrido[3,4-b]pyrazin-2-one?
The InChIKey is GNRAWMNVOIDQHQ-UOTLPGLASA-N. The full InChI is InChI=1S/C19H17FN6OS/c1-19(10-6-14(10)28-18(21)26-19)11-4-9(7-24-17(11)20)5-13-16-12(2-3-22-13)25-15(27)8-23-16/h2-4,7-8,10,14H,5-6H2,1H3,(H2,21,26)(H,25,27)/t10-,14+,19+/m1/s1.
What are the key properties of 5-[[5-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]methyl]-1H-pyrido[3,4-b]pyrazin-2-one?
5-[[5-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]methyl]-1H-pyrido[3,4-b]pyrazin-2-one has a molecular weight of 396.45 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(1S,5S,6S)-3-amino-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]methyl]-1H-pyrido[3,4-b]pyrazin-2-one is sourced from PubChem (CID 158672056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).