2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylacetamide

C18H16F3N3O — CID 155553391

IUPAC2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(C(F)F)c3)cc21
InChIInChI=1S/C18H16F3N3O/c1-23(2)17(25)10-24-6-5-15-16(24)8-12(9-22-15)11-3-4-14(19)13(7-11)18(20)21/h3-9,18H,10H2,1-2H3
InChIKeyDNBUFJYOCPLTQY-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.87
Rot. Bonds4

About 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylacetamide

2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylacetamide (PubChem CID 155553391) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylacetamide
PubChem CID155553391
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(C(F)F)c3)cc21
InChIInChI=1S/C18H16F3N3O/c1-23(2)17(25)10-24-6-5-15-16(24)8-12(9-22-15)11-3-4-14(19)13(7-11)18(20)21/h3-9,18H,10H2,1-2H3
InChIKeyDNBUFJYOCPLTQY-UHFFFAOYSA-N
XLogP3.87
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylacetamide (CID 155553391) is 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(C(F)F)c3)cc21.
What is the InChIKey of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylacetamide?
The InChIKey is DNBUFJYOCPLTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-23(2)17(25)10-24-6-5-15-16(24)8-12(9-22-15)11-3-4-14(19)13(7-11)18(20)21/h3-9,18H,10H2,1-2H3.
What are the key properties of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylacetamide?
2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylacetamide has a molecular weight of 347.34 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrrolo[3,2-b]pyridin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 155553391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).