6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide

C18H19FN4O — CID 166634441

IUPAC6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide
SMILESCCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3F)cc12
InChIInChI=1S/C18H19FN4O/c1-4-10-8-21-17-13(10)7-11(9-22-17)12-5-6-14(20)15(16(12)19)18(24)23(2)3/h5-9H,4,20H2,1-3H3,(H,21,22)
InChIKeyPBRKEKVJQVXNEQ-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.22
Rot. Bonds3

About 6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide

6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide (PubChem CID 166634441) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide
PubChem CID166634441
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide
SMILESCCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3F)cc12
InChIInChI=1S/C18H19FN4O/c1-4-10-8-21-17-13(10)7-11(9-22-17)12-5-6-14(20)15(16(12)19)18(24)23(2)3/h5-9H,4,20H2,1-3H3,(H,21,22)
InChIKeyPBRKEKVJQVXNEQ-UHFFFAOYSA-N
XLogP3.22
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide (CID 166634441) is 6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide is CCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3F)cc12.
What is the InChIKey of 6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is PBRKEKVJQVXNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-4-10-8-21-17-13(10)7-11(9-22-17)12-5-6-14(20)15(16(12)19)18(24)23(2)3/h5-9H,4,20H2,1-3H3,(H,21,22).
What are the key properties of 6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide?
6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 326.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 166634441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).