3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide

C21H21BrN4O2 — CID 174217262

IUPAC3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncc1)c1cccc(CNN2C=CC(Br)=C3OCCC32)c1
InChIInChI=1S/C21H21BrN4O2/c22-18-6-10-26(19-7-11-28-20(18)19)25-14-16-2-1-3-17(12-16)21(27)24-13-15-4-8-23-9-5-15/h1-6,8-10,12,19,25H,7,11,13-14H2,(H,24,27)
InChIKeyZDBXNHBOGYBFPT-UHFFFAOYSA-N
MW441.33 g/mol
LogP3.24
Rot. Bonds6

About 3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide

3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 174217262) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID174217262
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Name3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncc1)c1cccc(CNN2C=CC(Br)=C3OCCC32)c1
InChIInChI=1S/C21H21BrN4O2/c22-18-6-10-26(19-7-11-28-20(18)19)25-14-16-2-1-3-17(12-16)21(27)24-13-15-4-8-23-9-5-15/h1-6,8-10,12,19,25H,7,11,13-14H2,(H,24,27)
InChIKeyZDBXNHBOGYBFPT-UHFFFAOYSA-N
XLogP3.24
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-aminoethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 62594019
N-benzyl-3-[[4-[3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]benzamide
CID 10186514
N-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-[[[7-(1H-pyrazol-4-yl)-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl]amino]methyl]benzamide
CID 174217259
N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778314
3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055244
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(pyridin-4-ylmethyl)benzamide
CID 43921921
3-N-(4-chlorophenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055212
5-bromo-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
CID 43424452
3-N-(2-fluorophenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055208
N-[(3-hydroxyphenyl)methyl]pyridine-4-carboxamide
CID 47292120
N-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135222520
N-ethyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]benzamide
CID 86991735

Frequently Asked Questions

What is the IUPAC name of 3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide (CID 174217262) is 3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide is O=C(NCc1ccncc1)c1cccc(CNN2C=CC(Br)=C3OCCC32)c1.
What is the InChIKey of 3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is ZDBXNHBOGYBFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c22-18-6-10-26(19-7-11-28-20(18)19)25-14-16-2-1-3-17(12-16)21(27)24-13-15-4-8-23-9-5-15/h1-6,8-10,12,19,25H,7,11,13-14H2,(H,24,27).
What are the key properties of 3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide?
3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 441.33 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 174217262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).