2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide

C18H17F3N4O2 — CID 156869557

IUPAC2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCOc1ccc(C)c(-n2c(N)c(C(N)=O)c3cc(C(F)(F)F)cnc32)c1C
InChIInChI=1S/C18H17F3N4O2/c1-8-4-5-12(27-3)9(2)14(8)25-15(22)13(16(23)26)11-6-10(18(19,20)21)7-24-17(11)25/h4-7H,22H2,1-3H3,(H2,23,26)
InChIKeyKMSIATVAFLWIRI-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.35
Rot. Bonds3

About 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide

2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 156869557) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID156869557
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCOc1ccc(C)c(-n2c(N)c(C(N)=O)c3cc(C(F)(F)F)cnc32)c1C
InChIInChI=1S/C18H17F3N4O2/c1-8-4-5-12(27-3)9(2)14(8)25-15(22)13(16(23)26)11-6-10(18(19,20)21)7-24-17(11)25/h4-7H,22H2,1-3H3,(H2,23,26)
InChIKeyKMSIATVAFLWIRI-UHFFFAOYSA-N
XLogP3.35
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(methylcarbamoylamino)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 175548530
2-amino-5-bromo-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 156869365
[6-amino-7-carbamoyl-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazin-2-yl] trifluoromethanesulfonate
CID 166773278
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide
CID 172622120
11-amino-10-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-12-carboxamide
CID 169238460
7-acetyl-6-amino-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyrazin-2-one
CID 156869576
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-7,10-dimethyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carboxamide
CID 178111158
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-11-methyl-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carboxamide
CID 178110739
6-amino-3-bromo-5-(3-methoxy-2,6-dimethylphenyl)-2-(trideuteriomethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 156869631
2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 171633877
5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine
CID 176755299
ethyl 6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2,3-dimethylpyrrolo[2,3-b]pyrazine-7-carboxylate
CID 175942107

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (CID 156869557) is 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is COc1ccc(C)c(-n2c(N)c(C(N)=O)c3cc(C(F)(F)F)cnc32)c1C.
What is the InChIKey of 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is KMSIATVAFLWIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-8-4-5-12(27-3)9(2)14(8)25-15(22)13(16(23)26)11-6-10(18(19,20)21)7-24-17(11)25/h4-7H,22H2,1-3H3,(H2,23,26).
What are the key properties of 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 378.35 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 156869557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).