ethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate

C21H25FN2O2 — CID 58146847

IUPACethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(c1NC1C3CC4CC1CC(F)(C4)C3)C=CC2
InChIInChI=1S/C21H25FN2O2/c1-2-26-20(25)16-11-23-17-5-3-4-15(17)19(16)24-18-13-6-12-7-14(18)10-21(22,8-12)9-13/h3-4,11-14,18H,2,5-10H2,1H3,(H,23,24)
InChIKeyKHNGHFVVFAJKLU-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.16
Rot. Bonds4

About ethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate

ethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate (PubChem CID 58146847) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is ethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate
PubChem CID58146847
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Nameethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(c1NC1C3CC4CC1CC(F)(C4)C3)C=CC2
InChIInChI=1S/C21H25FN2O2/c1-2-26-20(25)16-11-23-17-5-3-4-15(17)19(16)24-18-13-6-12-7-14(18)10-21(22,8-12)9-13/h3-4,11-14,18H,2,5-10H2,1H3,(H,23,24)
InChIKeyKHNGHFVVFAJKLU-UHFFFAOYSA-N
XLogP4.16
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate 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

Ethyl 4-((4-(diethylamino)phenyl)amino)-6-methylquinoline-3-carboxylate
CID 1568449
Ethyl 4-(4-acetylanilino)-8-methylquinoline-3-carboxylate
CID 705510
Ethyl 4-(2-methylanilino)quinoline-3-carboxylate;hydrochloride
CID 13038515
Ethyl 4-[(4-acetylphenyl)amino]quinoline-3-carboxylate
CID 731738
3-Ethyl 6-methyl 4-[(2-ethylphenyl)amino]quinoline-3,6-dicarboxylate
CID 1187581
Ethyl 4-[(4-acetylphenyl)amino]-6,8-dimethylquinoline-3-carboxylate
CID 1190556
Ethyl 4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate;hydrochloride
CID 13295827
Ethyl 4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate
CID 1561336
Ethyl 4-[(2-phenylethyl)amino]quinoline-3-carboxylate
CID 709117
Ethyl 6-fluoro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylate
CID 732005
Ethyl 4-{[4-(ethoxycarbonyl)phenyl]amino}quinoline-3-carboxylate
CID 1181299
Ethyl 4-[(2-methylphenyl)amino]quinoline-3-carboxylate
CID 709108

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate (CID 58146847) is ethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate is CCOC(=O)c1cnc2c(c1NC1C3CC4CC1CC(F)(C4)C3)C=CC2.
What is the InChIKey of ethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate?
The InChIKey is KHNGHFVVFAJKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-2-26-20(25)16-11-23-17-5-3-4-15(17)19(16)24-18-13-6-12-7-14(18)10-21(22,8-12)9-13/h3-4,11-14,18H,2,5-10H2,1H3,(H,23,24).
What are the key properties of ethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate?
ethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxylate is sourced from PubChem (CID 58146847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).