benzyl 4-[3-(2-ethylpyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate

C32H30FN5O2 — CID 69236697

IUPACbenzyl 4-[3-(2-ethylpyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
SMILESCCc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(C(=O)OCc5ccccc5)CC4)ccn23)n1
InChIInChI=1S/C32H30FN5O2/c1-2-28-34-16-12-27(35-28)31-30(24-8-10-26(33)11-9-24)36-29-20-25(15-19-38(29)31)23-13-17-37(18-14-23)32(39)40-21-22-6-4-3-5-7-22/h3-12,15-16,19-20,23H,2,13-14,17-18,21H2,1H3
InChIKeyQWPZOAHUPPERAZ-UHFFFAOYSA-N
MW535.62 g/mol
LogP6.68
Rot. Bonds6

About benzyl 4-[3-(2-ethylpyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate

benzyl 4-[3-(2-ethylpyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate (PubChem CID 69236697) has the molecular formula C32H30FN5O2 and a molecular weight of 535.62 g/mol. Its IUPAC name is benzyl 4-[3-(2-ethylpyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(2-ethylpyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
PubChem CID69236697
Molecular FormulaC32H30FN5O2
Molecular Weight535.62 g/mol
Exact Mass535.24
IUPAC Namebenzyl 4-[3-(2-ethylpyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
SMILESCCc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(C(=O)OCc5ccccc5)CC4)ccn23)n1
InChIInChI=1S/C32H30FN5O2/c1-2-28-34-16-12-27(35-28)31-30(24-8-10-26(33)11-9-24)36-29-20-25(15-19-38(29)31)23-13-17-37(18-14-23)32(39)40-21-22-6-4-3-5-7-22/h3-12,15-16,19-20,23H,2,13-14,17-18,21H2,1H3
InChIKeyQWPZOAHUPPERAZ-UHFFFAOYSA-N
XLogP6.68
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(2-ethylpyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-(2-ethylpyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate (CID 69236697) is benzyl 4-[3-(2-ethylpyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(2-ethylpyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(2-ethylpyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate is CCc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(C(=O)OCc5ccccc5)CC4)ccn23)n1.
What is the InChIKey of benzyl 4-[3-(2-ethylpyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
The InChIKey is QWPZOAHUPPERAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O2/c1-2-28-34-16-12-27(35-28)31-30(24-8-10-26(33)11-9-24)36-29-20-25(15-19-38(29)31)23-13-17-37(18-14-23)32(39)40-21-22-6-4-3-5-7-22/h3-12,15-16,19-20,23H,2,13-14,17-18,21H2,1H3.
What are the key properties of benzyl 4-[3-(2-ethylpyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
benzyl 4-[3-(2-ethylpyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate has a molecular weight of 535.62 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(2-ethylpyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69236697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).