6-chloro-7-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane

C21H27ClFN3O4 — CID 143806439

IUPAC6-chloro-7-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane
SMILESCC.Cc1ccc(Nc2c(C(=O)NOCCCO)c3n(c(=O)c2Cl)CCC3)c(F)c1
InChIInChI=1S/C19H21ClFN3O4.C2H6/c1-11-5-6-13(12(21)10-11)22-17-15(18(26)23-28-9-3-8-25)14-4-2-7-24(14)19(27)16(17)20;1-2/h5-6,10,22,25H,2-4,7-9H2,1H3,(H,23,26);1-2H3
InChIKeyBUJQYORTSLICHU-UHFFFAOYSA-N
MW439.92 g/mol
LogP3.71
Rot. Bonds7

About 6-chloro-7-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane

6-chloro-7-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane (PubChem CID 143806439) has the molecular formula C21H27ClFN3O4 and a molecular weight of 439.92 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane.

Molecular Properties

Compound Name6-chloro-7-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane
PubChem CID143806439
Molecular FormulaC21H27ClFN3O4
Molecular Weight439.92 g/mol
Exact Mass439.17
IUPAC Name6-chloro-7-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane
SMILESCC.Cc1ccc(Nc2c(C(=O)NOCCCO)c3n(c(=O)c2Cl)CCC3)c(F)c1
InChIInChI=1S/C19H21ClFN3O4.C2H6/c1-11-5-6-13(12(21)10-11)22-17-15(18(26)23-28-9-3-8-25)14-4-2-7-24(14)19(27)16(17)20;1-2/h5-6,10,22,25H,2-4,7-9H2,1H3,(H,23,26);1-2H3
InChIKeyBUJQYORTSLICHU-UHFFFAOYSA-N
XLogP3.71
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-7-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 42606321
N-(2,3-dihydroxypropoxy)-7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane
CID 143806427
4-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-1,5-dimethyl-6-oxopyridazine-3-carboxamide
CID 143439029
3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide
CID 42606558
CID 89023824
CID 89023824
5-fluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 143438987
6-fluoro-8-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[1,2-a]pyrazine-7-carboxamide
CID 143826352
ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxy)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide
CID 144761820
6-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxamide
CID 123951183
ethyl 3-(2-fluoro-4-methylanilino)-2-(3-hydroxypropoxycarbamoyl)furo[3,2-c]pyridine-7-carboxylate
CID 143636044
4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 143922220
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide
CID 143173044

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane?
The IUPAC name of 6-chloro-7-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane (CID 143806439) is 6-chloro-7-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane.
What is the SMILES notation for 6-chloro-7-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane?
The canonical SMILES for 6-chloro-7-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane is CC.Cc1ccc(Nc2c(C(=O)NOCCCO)c3n(c(=O)c2Cl)CCC3)c(F)c1.
What is the InChIKey of 6-chloro-7-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane?
The InChIKey is BUJQYORTSLICHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O4.C2H6/c1-11-5-6-13(12(21)10-11)22-17-15(18(26)23-28-9-3-8-25)14-4-2-7-24(14)19(27)16(17)20;1-2/h5-6,10,22,25H,2-4,7-9H2,1H3,(H,23,26);1-2H3.
What are the key properties of 6-chloro-7-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane?
6-chloro-7-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane has a molecular weight of 439.92 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane is sourced from PubChem (CID 143806439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).