4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-(2-hydroxyethoxy)-2-pyridinyl]-1H-pyridin-2-one;formaldehyde;formamide;methanamine;(2S)-2-methyloxetane

C26H36FN5O6 — CID 168928755

IUPAC4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-(2-hydroxyethoxy)-2-pyridinyl]-1H-pyridin-2-one;formaldehyde;formamide;methanamine;(2S)-2-methyloxetane
SMILESC=O.CN.C[C@H]1CCO1.Cc1cc(F)c(N)cc1-c1cc(OCCO)nc(-c2cc[nH]c(=O)c2)c1.NC=O
InChIInChI=1S/C19H18FN3O3.C4H8O.CH3NO.CH5N.CH2O/c1-11-6-15(20)16(21)10-14(11)13-7-17(12-2-3-22-18(25)8-12)23-19(9-13)26-5-4-24;1-4-2-3-5-4;2-1-3;2*1-2/h2-3,6-10,24H,4-5,21H2,1H3,(H,22,25);4H,2-3H2,1H3;1H,(H2,2,3);2H2,1H3;1H2/t;4-;;;/m.0.../s1
InChIKeyTUTCHDRPXIQSAT-QKLYPISHSA-N
MW533.60 g/mol
LogP1.79
Rot. Bonds5

About 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-(2-hydroxyethoxy)-2-pyridinyl]-1H-pyridin-2-one;formaldehyde;formamide;methanamine;(2S)-2-methyloxetane

4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-(2-hydroxyethoxy)-2-pyridinyl]-1H-pyridin-2-one;formaldehyde;formamide;methanamine;(2S)-2-methyloxetane (PubChem CID 168928755) has the molecular formula C26H36FN5O6 and a molecular weight of 533.60 g/mol. Its IUPAC name is 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-(2-hydroxyethoxy)-2-pyridinyl]-1H-pyridin-2-one;formaldehyde;formamide;methanamine;(2S)-2-methyloxetane.

Molecular Properties

Compound Name4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-(2-hydroxyethoxy)-2-pyridinyl]-1H-pyridin-2-one;formaldehyde;formamide;methanamine;(2S)-2-methyloxetane
PubChem CID168928755
Molecular FormulaC26H36FN5O6
Molecular Weight533.60 g/mol
Exact Mass533.26
IUPAC Name4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-(2-hydroxyethoxy)-2-pyridinyl]-1H-pyridin-2-one;formaldehyde;formamide;methanamine;(2S)-2-methyloxetane
SMILESC=O.CN.C[C@H]1CCO1.Cc1cc(F)c(N)cc1-c1cc(OCCO)nc(-c2cc[nH]c(=O)c2)c1.NC=O
InChIInChI=1S/C19H18FN3O3.C4H8O.CH3NO.CH5N.CH2O/c1-11-6-15(20)16(21)10-14(11)13-7-17(12-2-3-22-18(25)8-12)23-19(9-13)26-5-4-24;1-4-2-3-5-4;2-1-3;2*1-2/h2-3,6-10,24H,4-5,21H2,1H3,(H,22,25);4H,2-3H2,1H3;1H,(H2,2,3);2H2,1H3;1H2/t;4-;;;/m.0.../s1
InChIKeyTUTCHDRPXIQSAT-QKLYPISHSA-N
XLogP1.79
TPSA196.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-(2-hydroxyethoxy)-2-pyridinyl]-1H-pyridin-2-one;formaldehyde;formamide;methanamine;(2S)-2-methyloxetane?
The IUPAC name of 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-(2-hydroxyethoxy)-2-pyridinyl]-1H-pyridin-2-one;formaldehyde;formamide;methanamine;(2S)-2-methyloxetane (CID 168928755) is 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-(2-hydroxyethoxy)-2-pyridinyl]-1H-pyridin-2-one;formaldehyde;formamide;methanamine;(2S)-2-methyloxetane.
What is the SMILES notation for 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-(2-hydroxyethoxy)-2-pyridinyl]-1H-pyridin-2-one;formaldehyde;formamide;methanamine;(2S)-2-methyloxetane?
The canonical SMILES for 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-(2-hydroxyethoxy)-2-pyridinyl]-1H-pyridin-2-one;formaldehyde;formamide;methanamine;(2S)-2-methyloxetane is C=O.CN.C[C@H]1CCO1.Cc1cc(F)c(N)cc1-c1cc(OCCO)nc(-c2cc[nH]c(=O)c2)c1.NC=O.
What is the InChIKey of 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-(2-hydroxyethoxy)-2-pyridinyl]-1H-pyridin-2-one;formaldehyde;formamide;methanamine;(2S)-2-methyloxetane?
The InChIKey is TUTCHDRPXIQSAT-QKLYPISHSA-N. The full InChI is InChI=1S/C19H18FN3O3.C4H8O.CH3NO.CH5N.CH2O/c1-11-6-15(20)16(21)10-14(11)13-7-17(12-2-3-22-18(25)8-12)23-19(9-13)26-5-4-24;1-4-2-3-5-4;2-1-3;2*1-2/h2-3,6-10,24H,4-5,21H2,1H3,(H,22,25);4H,2-3H2,1H3;1H,(H2,2,3);2H2,1H3;1H2/t;4-;;;/m.0.../s1.
What are the key properties of 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-(2-hydroxyethoxy)-2-pyridinyl]-1H-pyridin-2-one;formaldehyde;formamide;methanamine;(2S)-2-methyloxetane?
4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-(2-hydroxyethoxy)-2-pyridinyl]-1H-pyridin-2-one;formaldehyde;formamide;methanamine;(2S)-2-methyloxetane has a molecular weight of 533.60 g/mol, XLogP of 1.79, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-amino-4-fluoro-2-methylphenyl)-6-(2-hydroxyethoxy)-2-pyridinyl]-1H-pyridin-2-one;formaldehyde;formamide;methanamine;(2S)-2-methyloxetane is sourced from PubChem (CID 168928755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).