methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-7-carboxylate

C18H16ClFN4O2 — CID 129264220

IUPACmethyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(CCN)c(/C=C/c3ccnc(Cl)c3F)nc2c1
InChIInChI=1S/C18H16ClFN4O2/c1-26-18(25)12-6-9-24-14(4-7-21)13(23-15(24)10-12)3-2-11-5-8-22-17(19)16(11)20/h2-3,5-6,8-10H,4,7,21H2,1H3/b3-2+
InChIKeyFPTKGQZOQVMHSL-NSCUHMNNSA-N
MW374.80 g/mol
LogP2.98
Rot. Bonds5

About methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-7-carboxylate

methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 129264220) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-7-carboxylate
PubChem CID129264220
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC Namemethyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(CCN)c(/C=C/c3ccnc(Cl)c3F)nc2c1
InChIInChI=1S/C18H16ClFN4O2/c1-26-18(25)12-6-9-24-14(4-7-21)13(23-15(24)10-12)3-2-11-5-8-22-17(19)16(11)20/h2-3,5-6,8-10H,4,7,21H2,1H3/b3-2+
InChIKeyFPTKGQZOQVMHSL-NSCUHMNNSA-N
XLogP2.98
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-7-carboxylate?
The IUPAC name of methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-7-carboxylate (CID 129264220) is methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-7-carboxylate is COC(=O)c1ccn2c(CCN)c(/C=C/c3ccnc(Cl)c3F)nc2c1.
What is the InChIKey of methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-7-carboxylate?
The InChIKey is FPTKGQZOQVMHSL-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c1-26-18(25)12-6-9-24-14(4-7-21)13(23-15(24)10-12)3-2-11-5-8-22-17(19)16(11)20/h2-3,5-6,8-10H,4,7,21H2,1H3/b3-2+.
What are the key properties of methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-7-carboxylate?
methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 374.80 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminoethyl)-2-[(E)-2-(2-chloro-3-fluoro-4-pyridinyl)ethenyl]imidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 129264220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).