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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Related Compounds

US10167279, Example 253
CID 134609464
US10167279, Example 54
CID 134609523
US10167279, Example 53
CID 135133232
US10167279, Example 252
CID 138106773
US10167279, Example 256
CID 134609508
US10167279, Example 319
CID 134609565
N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)pyridin-4-yl]-4-methylphenyl]-2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 134609709
2-[[4-(5-Amino-2-methylphenyl)-6-[4-(fluoromethyl)oxan-4-yl]-2-pyridinyl]oxy]ethanol
CID 135133703
N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide
CID 135139017
N-[3-[2-(2-hydroxyethoxy)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-8-oxa-2-azabicyclo[5.1.0]octa-3,5-diene-6-carboxamide
CID 135139035
(Z,2E)-4-amino-2-ethylidene-5,5-difluoro-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]hex-3-enamide
CID 138615443
(3E,5Z)-4-fluoro-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-N-methyl-2-methylidenehepta-3,5-dienamide
CID 138615564

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).