4-(3-aminophenoxy)-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane;methanethiol

C27H35FN4O3S — CID 170602166

IUPAC4-(3-aminophenoxy)-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane;methanethiol
SMILESCC.CS.Cc1ccc(Nc2c(C(=O)NC3CC3)c(Oc3cccc(N)c3)c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C24H25FN4O3.C2H6.CH4S/c1-13-7-10-19(18(25)11-13)28-22-20(23(30)27-16-8-9-16)21(14(2)24(31)29(22)3)32-17-6-4-5-15(26)12-17;2*1-2/h4-7,10-12,16,28H,8-9,26H2,1-3H3,(H,27,30);1-2H3;2H,1H3
InChIKeyWEPJHEDBCODCJR-UHFFFAOYSA-N
MW514.67 g/mol
LogP5.72
Rot. Bonds6

About 4-(3-aminophenoxy)-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane;methanethiol

4-(3-aminophenoxy)-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane;methanethiol (PubChem CID 170602166) has the molecular formula C27H35FN4O3S and a molecular weight of 514.67 g/mol. Its IUPAC name is 4-(3-aminophenoxy)-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane;methanethiol.

Molecular Properties

Compound Name4-(3-aminophenoxy)-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane;methanethiol
PubChem CID170602166
Molecular FormulaC27H35FN4O3S
Molecular Weight514.67 g/mol
Exact Mass514.24
IUPAC Name4-(3-aminophenoxy)-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane;methanethiol
SMILESCC.CS.Cc1ccc(Nc2c(C(=O)NC3CC3)c(Oc3cccc(N)c3)c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C24H25FN4O3.C2H6.CH4S/c1-13-7-10-19(18(25)11-13)28-22-20(23(30)27-16-8-9-16)21(14(2)24(31)29(22)3)32-17-6-4-5-15(26)12-17;2*1-2/h4-7,10-12,16,28H,8-9,26H2,1-3H3,(H,27,30);1-2H3;2H,1H3
InChIKeyWEPJHEDBCODCJR-UHFFFAOYSA-N
XLogP5.72
TPSA98.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane
CID 170602103
4-[2-chloro-3-(methylaminosulfanylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 170602072
N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 170602104
4-[2-chloro-3-(sulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 170385424
N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-4-hydroxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 169436317
N-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide
CID 129029621
N-cyclopropyl-4-[3-(ethylsulfamoylamino)-2-methoxyphenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 170385445
4-[3-[2-(cyclopropylamino)-2-oxoethoxy]-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide
CID 155743747
4-[2-chloro-3-[cyclopropyl(cyclopropylsulfamoyl)amino]phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 170385401
N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-4-[[3-methoxy-2-(methylsulfamoylamino)-4-pyridinyl]oxy]-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 170385426
5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate
CID 170602155
2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 143439014

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenoxy)-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane;methanethiol?
The IUPAC name of 4-(3-aminophenoxy)-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane;methanethiol (CID 170602166) is 4-(3-aminophenoxy)-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane;methanethiol.
What is the SMILES notation for 4-(3-aminophenoxy)-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane;methanethiol?
The canonical SMILES for 4-(3-aminophenoxy)-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane;methanethiol is CC.CS.Cc1ccc(Nc2c(C(=O)NC3CC3)c(Oc3cccc(N)c3)c(C)c(=O)n2C)c(F)c1.
What is the InChIKey of 4-(3-aminophenoxy)-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane;methanethiol?
The InChIKey is WEPJHEDBCODCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3.C2H6.CH4S/c1-13-7-10-19(18(25)11-13)28-22-20(23(30)27-16-8-9-16)21(14(2)24(31)29(22)3)32-17-6-4-5-15(26)12-17;2*1-2/h4-7,10-12,16,28H,8-9,26H2,1-3H3,(H,27,30);1-2H3;2H,1H3.
What are the key properties of 4-(3-aminophenoxy)-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane;methanethiol?
4-(3-aminophenoxy)-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane;methanethiol has a molecular weight of 514.67 g/mol, XLogP of 5.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenoxy)-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane;methanethiol is sourced from PubChem (CID 170602166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).