4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethylbenzamide;ethane

C25H33BrF2N4O — CID 177355368

IUPAC4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethylbenzamide;ethane
SMILESCC.CN(C)C(=O)c1ccccc1.Cn1c(CN2CCCC(F)(F)C2)cc2c(Br)ccnc21
InChIInChI=1S/C14H16BrF2N3.C9H11NO.C2H6/c1-19-10(7-11-12(15)3-5-18-13(11)19)8-20-6-2-4-14(16,17)9-20;1-10(2)9(11)8-6-4-3-5-7-8;1-2/h3,5,7H,2,4,6,8-9H2,1H3;3-7H,1-2H3;1-2H3
InChIKeyLQLCNNCQYDZXNN-UHFFFAOYSA-N
MW523.47 g/mol
LogP5.98
Rot. Bonds3

About 4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethylbenzamide;ethane

4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethylbenzamide;ethane (PubChem CID 177355368) has the molecular formula C25H33BrF2N4O and a molecular weight of 523.47 g/mol. Its IUPAC name is 4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethylbenzamide;ethane.

Molecular Properties

Compound Name4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethylbenzamide;ethane
PubChem CID177355368
Molecular FormulaC25H33BrF2N4O
Molecular Weight523.47 g/mol
Exact Mass522.18
IUPAC Name4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethylbenzamide;ethane
SMILESCC.CN(C)C(=O)c1ccccc1.Cn1c(CN2CCCC(F)(F)C2)cc2c(Br)ccnc21
InChIInChI=1S/C14H16BrF2N3.C9H11NO.C2H6/c1-19-10(7-11-12(15)3-5-18-13(11)19)8-20-6-2-4-14(16,17)9-20;1-10(2)9(11)8-6-4-3-5-7-8;1-2/h3,5,7H,2,4,6,8-9H2,1H3;3-7H,1-2H3;1-2H3
InChIKeyLQLCNNCQYDZXNN-UHFFFAOYSA-N
XLogP5.98
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethylbenzamide;ethane?
The IUPAC name of 4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethylbenzamide;ethane (CID 177355368) is 4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethylbenzamide;ethane.
What is the SMILES notation for 4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethylbenzamide;ethane?
The canonical SMILES for 4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethylbenzamide;ethane is CC.CN(C)C(=O)c1ccccc1.Cn1c(CN2CCCC(F)(F)C2)cc2c(Br)ccnc21.
What is the InChIKey of 4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethylbenzamide;ethane?
The InChIKey is LQLCNNCQYDZXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2N3.C9H11NO.C2H6/c1-19-10(7-11-12(15)3-5-18-13(11)19)8-20-6-2-4-14(16,17)9-20;1-10(2)9(11)8-6-4-3-5-7-8;1-2/h3,5,7H,2,4,6,8-9H2,1H3;3-7H,1-2H3;1-2H3.
What are the key properties of 4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethylbenzamide;ethane?
4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethylbenzamide;ethane has a molecular weight of 523.47 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridine;N,N-dimethylbenzamide;ethane is sourced from PubChem (CID 177355368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).