6-cyclopropyl-3-fluoro-4-(2-fluoro-4-methylanilino)-1-methyl-8-[3-(methylaminosulfanylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione;ethane

C27H30F2N6O2S — CID 166080924

IUPAC6-cyclopropyl-3-fluoro-4-(2-fluoro-4-methylanilino)-1-methyl-8-[3-(methylaminosulfanylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione;ethane
SMILESCC.CNSNc1cccc(-c2nn(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)c(F)c(=O)n(C)c23)c1
InChIInChI=1S/C25H24F2N6O2S.C2H6/c1-13-7-10-18(17(26)11-13)29-22-19-23(32(3)25(35)20(22)27)21(30-33(24(19)34)16-8-9-16)14-5-4-6-15(12-14)31-36-28-2;1-2/h4-7,10-12,16,28-29,31H,8-9H2,1-3H3;1-2H3
InChIKeyAVTIRIKGXHJQLR-UHFFFAOYSA-N
MW540.64 g/mol
LogP5.65
Rot. Bonds7

About 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-methylanilino)-1-methyl-8-[3-(methylaminosulfanylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione;ethane

6-cyclopropyl-3-fluoro-4-(2-fluoro-4-methylanilino)-1-methyl-8-[3-(methylaminosulfanylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione;ethane (PubChem CID 166080924) has the molecular formula C27H30F2N6O2S and a molecular weight of 540.64 g/mol. Its IUPAC name is 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-methylanilino)-1-methyl-8-[3-(methylaminosulfanylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione;ethane.

Molecular Properties

Compound Name6-cyclopropyl-3-fluoro-4-(2-fluoro-4-methylanilino)-1-methyl-8-[3-(methylaminosulfanylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione;ethane
PubChem CID166080924
Molecular FormulaC27H30F2N6O2S
Molecular Weight540.64 g/mol
Exact Mass540.21
IUPAC Name6-cyclopropyl-3-fluoro-4-(2-fluoro-4-methylanilino)-1-methyl-8-[3-(methylaminosulfanylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione;ethane
SMILESCC.CNSNc1cccc(-c2nn(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)c(F)c(=O)n(C)c23)c1
InChIInChI=1S/C25H24F2N6O2S.C2H6/c1-13-7-10-18(17(26)11-13)29-22-19-23(32(3)25(35)20(22)27)21(30-33(24(19)34)16-8-9-16)14-5-4-6-15(12-14)31-36-28-2;1-2/h4-7,10-12,16,28-29,31H,8-9H2,1-3H3;1-2H3
InChIKeyAVTIRIKGXHJQLR-UHFFFAOYSA-N
XLogP5.65
TPSA92.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-methylanilino)-1-methyl-8-[3-(methylaminosulfanylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione;ethane with MolForge

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Related Compounds

N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide
CID 135210935
1-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-1,3-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylguanidine
CID 166080970
N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylpropanamide
CID 86581013
6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-8-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrido[2,3-d]pyridazine-2,5-dione
CID 86582343
8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3-methylpyrano[2,3-d]pyridazine-2,5-dione
CID 166080921
N-[3-[6-ethyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide
CID 86581590
N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-propan-2-ylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide
CID 86582034
N-[3-[6-(2,3-dihydroxypropyl)-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]ethanesulfonamide
CID 86581438
8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)pyridazino[4,5-e][1,3]oxazine-2,5-dione
CID 166081113
6-[(2S)-2,3-dihydroxypropyl]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-[3-(methylsulfamoylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione
CID 166080995
3-cyclopropyl-1-[3-(ethylaminosulfanylamino)phenyl]-5-(2-fluoro-4-methylanilino)-8-methyl-6H-pyrido[4,3-d]pyrimidine-2,4,7-trione
CID 162531552
3-(1,3-dihydroxypropan-2-yl)-6-fluoro-5-(2-fluoro-4-methylanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 143711351

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-methylanilino)-1-methyl-8-[3-(methylaminosulfanylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione;ethane?
The IUPAC name of 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-methylanilino)-1-methyl-8-[3-(methylaminosulfanylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione;ethane (CID 166080924) is 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-methylanilino)-1-methyl-8-[3-(methylaminosulfanylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione;ethane.
What is the SMILES notation for 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-methylanilino)-1-methyl-8-[3-(methylaminosulfanylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione;ethane?
The canonical SMILES for 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-methylanilino)-1-methyl-8-[3-(methylaminosulfanylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione;ethane is CC.CNSNc1cccc(-c2nn(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)c(F)c(=O)n(C)c23)c1.
What is the InChIKey of 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-methylanilino)-1-methyl-8-[3-(methylaminosulfanylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione;ethane?
The InChIKey is AVTIRIKGXHJQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2S.C2H6/c1-13-7-10-18(17(26)11-13)29-22-19-23(32(3)25(35)20(22)27)21(30-33(24(19)34)16-8-9-16)14-5-4-6-15(12-14)31-36-28-2;1-2/h4-7,10-12,16,28-29,31H,8-9H2,1-3H3;1-2H3.
What are the key properties of 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-methylanilino)-1-methyl-8-[3-(methylaminosulfanylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione;ethane?
6-cyclopropyl-3-fluoro-4-(2-fluoro-4-methylanilino)-1-methyl-8-[3-(methylaminosulfanylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione;ethane has a molecular weight of 540.64 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3-fluoro-4-(2-fluoro-4-methylanilino)-1-methyl-8-[3-(methylaminosulfanylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione;ethane is sourced from PubChem (CID 166080924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).