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

C18H16F4N4O2 — CID 171633921

IUPAC2-amino-1-(3-fluoro-5-hydroxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1nc2c(cc1C(F)(F)F)c(C(N)=O)c(N)n2-c1c(C)c(O)cc(F)c1C
InChIInChI=1S/C18H16F4N4O2/c1-6-11(19)5-12(27)7(2)14(6)26-15(23)13(16(24)28)9-4-10(18(20,21)22)8(3)25-17(9)26/h4-5,27H,23H2,1-3H3,(H2,24,28)
InChIKeyNGVLJZHBAOWUSU-UHFFFAOYSA-N
MW396.34 g/mol
LogP3.50
Rot. Bonds2

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

2-amino-1-(3-fluoro-5-hydroxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 171633921) has the molecular formula C18H16F4N4O2 and a molecular weight of 396.34 g/mol. Its IUPAC name is 2-amino-1-(3-fluoro-5-hydroxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-(3-fluoro-5-hydroxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID171633921
Molecular FormulaC18H16F4N4O2
Molecular Weight396.34 g/mol
Exact Mass396.12
IUPAC Name2-amino-1-(3-fluoro-5-hydroxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1nc2c(cc1C(F)(F)F)c(C(N)=O)c(N)n2-c1c(C)c(O)cc(F)c1C
InChIInChI=1S/C18H16F4N4O2/c1-6-11(19)5-12(27)7(2)14(6)26-15(23)13(16(24)28)9-4-10(18(20,21)22)8(3)25-17(9)26/h4-5,27H,23H2,1-3H3,(H2,24,28)
InChIKeyNGVLJZHBAOWUSU-UHFFFAOYSA-N
XLogP3.50
TPSA107.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-fluoro-5-hydroxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-amino-1-(3-fluoro-5-hydroxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (CID 171633921) is 2-amino-1-(3-fluoro-5-hydroxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-1-(3-fluoro-5-hydroxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-1-(3-fluoro-5-hydroxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is Cc1nc2c(cc1C(F)(F)F)c(C(N)=O)c(N)n2-c1c(C)c(O)cc(F)c1C.
What is the InChIKey of 2-amino-1-(3-fluoro-5-hydroxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is NGVLJZHBAOWUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4O2/c1-6-11(19)5-12(27)7(2)14(6)26-15(23)13(16(24)28)9-4-10(18(20,21)22)8(3)25-17(9)26/h4-5,27H,23H2,1-3H3,(H2,24,28).
What are the key properties of 2-amino-1-(3-fluoro-5-hydroxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
2-amino-1-(3-fluoro-5-hydroxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 396.34 g/mol, XLogP of 3.50, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-fluoro-5-hydroxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 171633921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).