N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

C28H31FN4O2 — CID 59700233

IUPACN-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCCN(C)CCN(CC)C(=O)c1cc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)ccc1F
InChIInChI=1S/C28H31FN4O2/c1-5-32(3)13-14-33(6-2)28(34)23-15-19(11-12-25(23)29)20-16-22-24(18-31-27(22)30-17-20)21-9-7-8-10-26(21)35-4/h7-12,15-18H,5-6,13-14H2,1-4H3,(H,30,31)
InChIKeyLHCLVZHUNFGCKO-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.46
Rot. Bonds9

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

N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 59700233) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID59700233
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC NameN-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCCN(C)CCN(CC)C(=O)c1cc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)ccc1F
InChIInChI=1S/C28H31FN4O2/c1-5-32(3)13-14-33(6-2)28(34)23-15-19(11-12-25(23)29)20-16-22-24(18-31-27(22)30-17-20)21-9-7-8-10-26(21)35-4/h7-12,15-18H,5-6,13-14H2,1-4H3,(H,30,31)
InChIKeyLHCLVZHUNFGCKO-UHFFFAOYSA-N
XLogP5.46
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 59700233) is N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is CCN(C)CCN(CC)C(=O)c1cc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)ccc1F.
What is the InChIKey of N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is LHCLVZHUNFGCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-5-32(3)13-14-33(6-2)28(34)23-15-19(11-12-25(23)29)20-16-22-24(18-31-27(22)30-17-20)21-9-7-8-10-26(21)35-4/h7-12,15-18H,5-6,13-14H2,1-4H3,(H,30,31).
What are the key properties of N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 474.58 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 59700233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).