1-[(2,4-dimethylphenyl)methyl]-N-(2-fluoroethyl)pyrrolo[3,2-b]pyridine-3-carboxamide

C19H20FN3O — CID 72792836

IUPAC1-[(2,4-dimethylphenyl)methyl]-N-(2-fluoroethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCc1ccc(Cn2cc(C(=O)NCCF)c3ncccc32)c(C)c1
InChIInChI=1S/C19H20FN3O/c1-13-5-6-15(14(2)10-13)11-23-12-16(19(24)22-9-7-20)18-17(23)4-3-8-21-18/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,22,24)
InChIKeyMMRZKDSCXKVKDJ-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.40
Rot. Bonds5

About 1-[(2,4-dimethylphenyl)methyl]-N-(2-fluoroethyl)pyrrolo[3,2-b]pyridine-3-carboxamide

1-[(2,4-dimethylphenyl)methyl]-N-(2-fluoroethyl)pyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 72792836) has the molecular formula C19H20FN3O and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-N-(2-fluoroethyl)pyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-N-(2-fluoroethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID72792836
Molecular FormulaC19H20FN3O
Molecular Weight325.39 g/mol
Exact Mass325.16
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-N-(2-fluoroethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCc1ccc(Cn2cc(C(=O)NCCF)c3ncccc32)c(C)c1
InChIInChI=1S/C19H20FN3O/c1-13-5-6-15(14(2)10-13)11-23-12-16(19(24)22-9-7-20)18-17(23)4-3-8-21-18/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,22,24)
InChIKeyMMRZKDSCXKVKDJ-UHFFFAOYSA-N
XLogP3.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-N-(2-fluoroethyl)pyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-N-(2-fluoroethyl)pyrrolo[3,2-b]pyridine-3-carboxamide (CID 72792836) is 1-[(2,4-dimethylphenyl)methyl]-N-(2-fluoroethyl)pyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-N-(2-fluoroethyl)pyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-N-(2-fluoroethyl)pyrrolo[3,2-b]pyridine-3-carboxamide is Cc1ccc(Cn2cc(C(=O)NCCF)c3ncccc32)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-N-(2-fluoroethyl)pyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is MMRZKDSCXKVKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O/c1-13-5-6-15(14(2)10-13)11-23-12-16(19(24)22-9-7-20)18-17(23)4-3-8-21-18/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,22,24).
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-N-(2-fluoroethyl)pyrrolo[3,2-b]pyridine-3-carboxamide?
1-[(2,4-dimethylphenyl)methyl]-N-(2-fluoroethyl)pyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 325.39 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-N-(2-fluoroethyl)pyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 72792836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).