2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide

C21H23F2N5O2S — CID 134438706

IUPAC2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(C3CC3)cc2SC)cc(NC(=O)C2CC2(F)F)nc1N
InChIInChI=1S/C21H23F2N5O2S/c1-25-20(30)17-14(26-13-6-5-11(10-3-4-10)7-15(13)31-2)8-16(27-18(17)24)28-19(29)12-9-21(12,22)23/h5-8,10,12H,3-4,9H2,1-2H3,(H,25,30)(H4,24,26,27,28,29)
InChIKeyZVGYZIRQTLDNSI-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.96
Rot. Bonds7

About 2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide

2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide (PubChem CID 134438706) has the molecular formula C21H23F2N5O2S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide
PubChem CID134438706
Molecular FormulaC21H23F2N5O2S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1c(Nc2ccc(C3CC3)cc2SC)cc(NC(=O)C2CC2(F)F)nc1N
InChIInChI=1S/C21H23F2N5O2S/c1-25-20(30)17-14(26-13-6-5-11(10-3-4-10)7-15(13)31-2)8-16(27-18(17)24)28-19(29)12-9-21(12,22)23/h5-8,10,12H,3-4,9H2,1-2H3,(H,25,30)(H4,24,26,27,28,29)
InChIKeyZVGYZIRQTLDNSI-UHFFFAOYSA-N
XLogP3.96
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide with MolForge

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Related Compounds

5-(Cyclopropylamino)-3-methyl-7-[4-[(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
CID 50923119
5-(Cyclopropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
CID 50925328
5-(Cyclopropylamino)-7-[4-(dimethylamino)-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 50925330
7-[4-(Dimethylamino)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 50925331
7-(4-Amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66958855
3-Methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 66959192
5-(Cyclopropylamino)-3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959234
7-(4-Amino-3-methylsulfonylphenyl)-5-(cyclopropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959299
2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyridine-4-carboxamide
CID 67511006
N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134438702
(1S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134438704
N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134438816

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide?
The IUPAC name of 2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide (CID 134438706) is 2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide is CNC(=O)c1c(Nc2ccc(C3CC3)cc2SC)cc(NC(=O)C2CC2(F)F)nc1N.
What is the InChIKey of 2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide?
The InChIKey is ZVGYZIRQTLDNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2S/c1-25-20(30)17-14(26-13-6-5-11(10-3-4-10)7-15(13)31-2)8-16(27-18(17)24)28-19(29)12-9-21(12,22)23/h5-8,10,12H,3-4,9H2,1-2H3,(H,25,30)(H4,24,26,27,28,29).
What are the key properties of 2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide?
2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-cyclopropyl-2-methylsulfanylanilino)-6-[(2,2-difluorocyclopropanecarbonyl)amino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 134438706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).