ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate

C23H23FN6O3 — CID 160505193

IUPACethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1C[C@@H]1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C23H23FN6O3/c1-2-33-23(32)17-11-27-22(19-12-26-20-6-5-16(24)14-30(19)20)28-18(17)10-15-4-3-9-29(13-15)21(31)7-8-25/h5-6,11-12,14-15H,2-4,7,9-10,13H2,1H3/t15-/m0/s1
InChIKeyQSHPHOSOPAKMCK-HNNXBMFYSA-N
MW450.47 g/mol
LogP2.80
Rot. Bonds6

About ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate

ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate (PubChem CID 160505193) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate
PubChem CID160505193
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Nameethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1C[C@@H]1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C23H23FN6O3/c1-2-33-23(32)17-11-27-22(19-12-26-20-6-5-16(24)14-30(19)20)28-18(17)10-15-4-3-9-29(13-15)21(31)7-8-25/h5-6,11-12,14-15H,2-4,7,9-10,13H2,1H3/t15-/m0/s1
InChIKeyQSHPHOSOPAKMCK-HNNXBMFYSA-N
XLogP2.80
TPSA113.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 6-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473602
Ethyl 7-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473603
Ethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473604
Methyl 3-[2-(dipropylamino)-2-oxoethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxylate
CID 10739343
Methyl 5-(3-cyclopropyl-6-fluoroimidazo[1,2-a]pyridin-2-yl)pyridine-3-carboxylate
CID 89471867
ethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenyl-1H-pyrrole-3-carboxylate
CID 12005407
Ethyl 2-(4-methylphenyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 10802698
6-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-N,N,3-trimethylimidazo[1,2-a]pyridine-2-carboxamide
CID 89702341
Zolpidem 6-Carboxylic Acid Methyl Ester
CID 16088234
US9718828, Example, 107
CID 90323689
6-Methyl-2-p-tolyl-imidazo[1,2-a]pyridine-3-carboxylic acid ethyl ester
CID 10589884
Ethyl 3-(2,4-difluorobenzyl)-1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinecarboxylate
CID 45229893

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate (CID 160505193) is ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1C[C@@H]1CCCN(C(=O)CC#N)C1.
What is the InChIKey of ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate?
The InChIKey is QSHPHOSOPAKMCK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-2-33-23(32)17-11-27-22(19-12-26-20-6-5-16(24)14-30(19)20)28-18(17)10-15-4-3-9-29(13-15)21(31)7-8-25/h5-6,11-12,14-15H,2-4,7,9-10,13H2,1H3/t15-/m0/s1.
What are the key properties of ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate?
ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 160505193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).