2-amino-1-(4-chloro-3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]pyrrolo[2,3-b]pyridine-3-carboxamide

C22H25ClFN5O3 — CID 171784571

IUPAC2-amino-1-(4-chloro-3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCNC1(COc2nc3c(cc2C)c(C(N)=O)c(N)n3-c2c(C)c(O)c(Cl)c(F)c2C)CC1
InChIInChI=1S/C22H25ClFN5O3/c1-9-7-12-13(19(26)31)18(25)29(16-10(2)15(24)14(23)17(30)11(16)3)20(12)28-21(9)32-8-22(27-4)5-6-22/h7,27,30H,5-6,8,25H2,1-4H3,(H2,26,31)
InChIKeyZCPREFSKXHXFBP-UHFFFAOYSA-N
MW461.93 g/mol
LogP3.26
Rot. Bonds6

About 2-amino-1-(4-chloro-3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]pyrrolo[2,3-b]pyridine-3-carboxamide

2-amino-1-(4-chloro-3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 171784571) has the molecular formula C22H25ClFN5O3 and a molecular weight of 461.93 g/mol. Its IUPAC name is 2-amino-1-(4-chloro-3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-(4-chloro-3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID171784571
Molecular FormulaC22H25ClFN5O3
Molecular Weight461.93 g/mol
Exact Mass461.16
IUPAC Name2-amino-1-(4-chloro-3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCNC1(COc2nc3c(cc2C)c(C(N)=O)c(N)n3-c2c(C)c(O)c(Cl)c(F)c2C)CC1
InChIInChI=1S/C22H25ClFN5O3/c1-9-7-12-13(19(26)31)18(25)29(16-10(2)15(24)14(23)17(30)11(16)3)20(12)28-21(9)32-8-22(27-4)5-6-22/h7,27,30H,5-6,8,25H2,1-4H3,(H2,26,31)
InChIKeyZCPREFSKXHXFBP-UHFFFAOYSA-N
XLogP3.26
TPSA128.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-amino-1-(4-chloro-3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]pyrrolo[2,3-b]pyridine-3-carboxamide with MolForge

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Related Compounds

2-amino-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]-1-(5-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 171784418
2-amino-6-[[1-(aminomethyl)cyclopropyl]methoxy]-1-(3-hydroxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 171784536
2-amino-1-(5-hydroxy-2,4-dimethyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 171619275
2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 171633877
2-amino-5-bromo-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 156869365
6-amino-2-ethyl-7-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 171633879
2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 170638163
6-amino-2-methyl-7-(1,3,5-trimethyl-2-oxo-4-pyridinyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 172625947
2-amino-1-(6-fluoro-5-methyl-1H-indazol-4-yl)-5-(2-hydroxyethyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 172557936
2-amino-6-butan-2-yl-7-fluoro-1-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide
CID 170638022
2-amino-7-fluoro-1-(3-fluoro-5-hydroxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide
CID 170638135
2-amino-7-bromo-6-cyclopropyl-1-(3-fluoro-5-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide
CID 175985311

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chloro-3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-amino-1-(4-chloro-3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 171784571) is 2-amino-1-(4-chloro-3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-1-(4-chloro-3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-1-(4-chloro-3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]pyrrolo[2,3-b]pyridine-3-carboxamide is CNC1(COc2nc3c(cc2C)c(C(N)=O)c(N)n3-c2c(C)c(O)c(Cl)c(F)c2C)CC1.
What is the InChIKey of 2-amino-1-(4-chloro-3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is ZCPREFSKXHXFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O3/c1-9-7-12-13(19(26)31)18(25)29(16-10(2)15(24)14(23)17(30)11(16)3)20(12)28-21(9)32-8-22(27-4)5-6-22/h7,27,30H,5-6,8,25H2,1-4H3,(H2,26,31).
What are the key properties of 2-amino-1-(4-chloro-3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]pyrrolo[2,3-b]pyridine-3-carboxamide?
2-amino-1-(4-chloro-3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 461.93 g/mol, XLogP of 3.26, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-chloro-3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5-methyl-6-[[1-(methylamino)cyclopropyl]methoxy]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 171784571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).