(2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide

C23H24FN5O4 — CID 173196491

IUPAC(2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide
SMILESCCO[C@@H](C(=O)NCc1ccc(C(N)=NO)cc1F)n1cccc(Nc2ccccc2)c1=O
InChIInChI=1S/C23H24FN5O4/c1-2-33-23(21(30)26-14-16-11-10-15(13-18(16)24)20(25)28-32)29-12-6-9-19(22(29)31)27-17-7-4-3-5-8-17/h3-13,23,27,32H,2,14H2,1H3,(H2,25,28)(H,26,30)/t23-/m0/s1
InChIKeyXNPTUTWPPOFQGW-QHCPKHFHSA-N
MW453.47 g/mol
LogP2.68
Rot. Bonds9

About (2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide

(2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide (PubChem CID 173196491) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is (2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name(2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide
PubChem CID173196491
Molecular FormulaC23H24FN5O4
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name(2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide
SMILESCCO[C@@H](C(=O)NCc1ccc(C(N)=NO)cc1F)n1cccc(Nc2ccccc2)c1=O
InChIInChI=1S/C23H24FN5O4/c1-2-33-23(21(30)26-14-16-11-10-15(13-18(16)24)20(25)28-32)29-12-6-9-19(22(29)31)27-17-7-4-3-5-8-17/h3-13,23,27,32H,2,14H2,1H3,(H2,25,28)(H,26,30)/t23-/m0/s1
InChIKeyXNPTUTWPPOFQGW-QHCPKHFHSA-N
XLogP2.68
TPSA130.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide?
The IUPAC name of (2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide (CID 173196491) is (2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide.
What is the SMILES notation for (2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide?
The canonical SMILES for (2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide is CCO[C@@H](C(=O)NCc1ccc(C(N)=NO)cc1F)n1cccc(Nc2ccccc2)c1=O.
What is the InChIKey of (2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide?
The InChIKey is XNPTUTWPPOFQGW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H24FN5O4/c1-2-33-23(21(30)26-14-16-11-10-15(13-18(16)24)20(25)28-32)29-12-6-9-19(22(29)31)27-17-7-4-3-5-8-17/h3-13,23,27,32H,2,14H2,1H3,(H2,25,28)(H,26,30)/t23-/m0/s1.
What are the key properties of (2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide?
(2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide has a molecular weight of 453.47 g/mol, XLogP of 2.68, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide is sourced from PubChem (CID 173196491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).