4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide

C17H16BrClFN3O3 — CID 87855275

IUPAC4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide
SMILESCC(ONC(=O)c1c[nH]c(=O)c(Cl)c1Nc1ccc(Br)cc1F)C1CC1
InChIInChI=1S/C17H16BrClFN3O3/c1-8(9-2-3-9)26-23-16(24)11-7-21-17(25)14(19)15(11)22-13-5-4-10(18)6-12(13)20/h4-9H,2-3H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyBWKMGRXAFPHNIC-UHFFFAOYSA-N
MW444.69 g/mol
LogP4.13
Rot. Bonds6

About 4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide

4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 87855275) has the molecular formula C17H16BrClFN3O3 and a molecular weight of 444.69 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide
PubChem CID87855275
Molecular FormulaC17H16BrClFN3O3
Molecular Weight444.69 g/mol
Exact Mass443.00
IUPAC Name4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide
SMILESCC(ONC(=O)c1c[nH]c(=O)c(Cl)c1Nc1ccc(Br)cc1F)C1CC1
InChIInChI=1S/C17H16BrClFN3O3/c1-8(9-2-3-9)26-23-16(24)11-7-21-17(25)14(19)15(11)22-13-5-4-10(18)6-12(13)20/h4-9H,2-3H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyBWKMGRXAFPHNIC-UHFFFAOYSA-N
XLogP4.13
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.69
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-2-fluoroanilino)-N-(1-cyclopropylethyl)-5-fluoro-6-oxo-1H-pyridine-3-carboxamide
CID 69488407
4-(4-bromo-2-fluoroanilino)-5-fluoro-6-oxo-N-propoxy-1H-pyridine-3-carboxamide
CID 87855012
4-(4-bromo-2-fluoroanilino)-5-(chloromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 90767040
2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide
CID 160739213
4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethoxy)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 11690375
2-(4-bromo-2-fluoroanilino)-N-cyclopropylpropanamide
CID 43088710
7-(4-bromo-2-fluoroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carboxamide
CID 71189060
5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide
CID 22286602
4-(4-bromo-2-fluoroanilino)-1-(cyclopropylmethylsulfonyl)-5-methyl-6-oxopyridine-3-carboxamide
CID 69488552
4-(4-bromo-2-fluoroanilino)-N-ethoxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 11395411
cyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 66771065
4-bromo-2-fluoro-N-(4-propan-2-ylcyclohexyl)aniline
CID 63419248

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide (CID 87855275) is 4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide is CC(ONC(=O)c1c[nH]c(=O)c(Cl)c1Nc1ccc(Br)cc1F)C1CC1.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is BWKMGRXAFPHNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFN3O3/c1-8(9-2-3-9)26-23-16(24)11-7-21-17(25)14(19)15(11)22-13-5-4-10(18)6-12(13)20/h4-9H,2-3H2,1H3,(H,23,24)(H2,21,22,25).
What are the key properties of 4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide?
4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 444.69 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 87855275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).