ethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone

C20H26FN3O3 — CID 143666994

IUPACethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone
SMILESCC.CC(=O)c1cc(C(=O)N2CC(O)C2)c(Nc2ccc(C)cc2F)n1C
InChIInChI=1S/C18H20FN3O3.C2H6/c1-10-4-5-15(14(19)6-10)20-17-13(7-16(11(2)23)21(17)3)18(25)22-8-12(24)9-22;1-2/h4-7,12,20,24H,8-9H2,1-3H3;1-2H3
InChIKeyBMPXWXGCPIJSBB-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.26
Rot. Bonds4

About ethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone

ethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone (PubChem CID 143666994) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is ethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone
PubChem CID143666994
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Nameethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone
SMILESCC.CC(=O)c1cc(C(=O)N2CC(O)C2)c(Nc2ccc(C)cc2F)n1C
InChIInChI=1S/C18H20FN3O3.C2H6/c1-10-4-5-15(14(19)6-10)20-17-13(7-16(11(2)23)21(17)3)18(25)22-8-12(24)9-22;1-2/h4-7,12,20,24H,8-9H2,1-3H3;1-2H3
InChIKeyBMPXWXGCPIJSBB-UHFFFAOYSA-N
XLogP3.26
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2-fluoro-4-iodoanilino)-4-(3-hydroxypyrrolidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone
CID 67156929
5-acetyl-N-(1,3-dihydroxypropan-2-yloxy)-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxamide
CID 143666937
2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 143439014
5-acetyl-4-chloro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylic acid;ethane
CID 143666924
1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone
CID 167133041
ethane;ethyl 5-acetyl-4-fluoro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylate
CID 143666971
ethane;1-[4-fluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-one
CID 143702156
5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74402613
5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide
CID 24784164
2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide
CID 129230138
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-methylazetidin-1-yl)methanone;ethane;N-methylbutan-1-amine
CID 143442212
5-fluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 143438987

Frequently Asked Questions

What is the IUPAC name of ethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone?
The IUPAC name of ethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone (CID 143666994) is ethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone.
What is the SMILES notation for ethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone?
The canonical SMILES for ethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone is CC.CC(=O)c1cc(C(=O)N2CC(O)C2)c(Nc2ccc(C)cc2F)n1C.
What is the InChIKey of ethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone?
The InChIKey is BMPXWXGCPIJSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3.C2H6/c1-10-4-5-15(14(19)6-10)20-17-13(7-16(11(2)23)21(17)3)18(25)22-8-12(24)9-22;1-2/h4-7,12,20,24H,8-9H2,1-3H3;1-2H3.
What are the key properties of ethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone?
ethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone has a molecular weight of 375.44 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[5-(2-fluoro-4-methylanilino)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrol-2-yl]ethanone is sourced from PubChem (CID 143666994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).