acetaldehyde;6-amino-5-(5-amino-2,4-difluorobenzoyl)-1-[4-(2-hydroxyethyl)phenyl]pyridin-2-one;methane

C23H25F2N3O4 — CID 143854868

IUPACacetaldehyde;6-amino-5-(5-amino-2,4-difluorobenzoyl)-1-[4-(2-hydroxyethyl)phenyl]pyridin-2-one;methane
SMILESC.CC=O.Nc1cc(C(=O)c2ccc(=O)n(-c3ccc(CCO)cc3)c2N)c(F)cc1F
InChIInChI=1S/C20H17F2N3O3.C2H4O.CH4/c21-15-10-16(22)17(23)9-14(15)19(28)13-5-6-18(27)25(20(13)24)12-3-1-11(2-4-12)7-8-26;1-2-3;/h1-6,9-10,26H,7-8,23-24H2;2H,1H3;1H4
InChIKeyDDONUYYLFHFYNJ-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.89
Rot. Bonds5

About acetaldehyde;6-amino-5-(5-amino-2,4-difluorobenzoyl)-1-[4-(2-hydroxyethyl)phenyl]pyridin-2-one;methane

acetaldehyde;6-amino-5-(5-amino-2,4-difluorobenzoyl)-1-[4-(2-hydroxyethyl)phenyl]pyridin-2-one;methane (PubChem CID 143854868) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is acetaldehyde;6-amino-5-(5-amino-2,4-difluorobenzoyl)-1-[4-(2-hydroxyethyl)phenyl]pyridin-2-one;methane.

Molecular Properties

Compound Nameacetaldehyde;6-amino-5-(5-amino-2,4-difluorobenzoyl)-1-[4-(2-hydroxyethyl)phenyl]pyridin-2-one;methane
PubChem CID143854868
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Nameacetaldehyde;6-amino-5-(5-amino-2,4-difluorobenzoyl)-1-[4-(2-hydroxyethyl)phenyl]pyridin-2-one;methane
SMILESC.CC=O.Nc1cc(C(=O)c2ccc(=O)n(-c3ccc(CCO)cc3)c2N)c(F)cc1F
InChIInChI=1S/C20H17F2N3O3.C2H4O.CH4/c21-15-10-16(22)17(23)9-14(15)19(28)13-5-6-18(27)25(20(13)24)12-3-1-11(2-4-12)7-8-26;1-2-3;/h1-6,9-10,26H,7-8,23-24H2;2H,1H3;1H4
InChIKeyDDONUYYLFHFYNJ-UHFFFAOYSA-N
XLogP2.89
TPSA128.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 acetaldehyde;6-amino-5-(5-amino-2,4-difluorobenzoyl)-1-[4-(2-hydroxyethyl)phenyl]pyridin-2-one;methane?
The IUPAC name of acetaldehyde;6-amino-5-(5-amino-2,4-difluorobenzoyl)-1-[4-(2-hydroxyethyl)phenyl]pyridin-2-one;methane (CID 143854868) is acetaldehyde;6-amino-5-(5-amino-2,4-difluorobenzoyl)-1-[4-(2-hydroxyethyl)phenyl]pyridin-2-one;methane.
What is the SMILES notation for acetaldehyde;6-amino-5-(5-amino-2,4-difluorobenzoyl)-1-[4-(2-hydroxyethyl)phenyl]pyridin-2-one;methane?
The canonical SMILES for acetaldehyde;6-amino-5-(5-amino-2,4-difluorobenzoyl)-1-[4-(2-hydroxyethyl)phenyl]pyridin-2-one;methane is C.CC=O.Nc1cc(C(=O)c2ccc(=O)n(-c3ccc(CCO)cc3)c2N)c(F)cc1F.
What is the InChIKey of acetaldehyde;6-amino-5-(5-amino-2,4-difluorobenzoyl)-1-[4-(2-hydroxyethyl)phenyl]pyridin-2-one;methane?
The InChIKey is DDONUYYLFHFYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3.C2H4O.CH4/c21-15-10-16(22)17(23)9-14(15)19(28)13-5-6-18(27)25(20(13)24)12-3-1-11(2-4-12)7-8-26;1-2-3;/h1-6,9-10,26H,7-8,23-24H2;2H,1H3;1H4.
What are the key properties of acetaldehyde;6-amino-5-(5-amino-2,4-difluorobenzoyl)-1-[4-(2-hydroxyethyl)phenyl]pyridin-2-one;methane?
acetaldehyde;6-amino-5-(5-amino-2,4-difluorobenzoyl)-1-[4-(2-hydroxyethyl)phenyl]pyridin-2-one;methane has a molecular weight of 445.47 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;6-amino-5-(5-amino-2,4-difluorobenzoyl)-1-[4-(2-hydroxyethyl)phenyl]pyridin-2-one;methane is sourced from PubChem (CID 143854868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).