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

C30H26FN5O2 — CID 69210573

IUPACbenzyl 4-[2-(4-fluorophenyl)-3-pyrimidin-4-ylimidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccn3c(-c4ccncn4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIInChI=1S/C30H26FN5O2/c31-25-8-6-23(7-9-25)28-29(26-10-14-32-20-33-26)36-17-13-24(18-27(36)34-28)22-11-15-35(16-12-22)30(37)38-19-21-4-2-1-3-5-21/h1-10,13-14,17-18,20,22H,11-12,15-16,19H2
InChIKeyYSXMYRSRQVZPRR-UHFFFAOYSA-N
MW507.57 g/mol
LogP6.11
Rot. Bonds5

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

benzyl 4-[2-(4-fluorophenyl)-3-pyrimidin-4-ylimidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate (PubChem CID 69210573) has the molecular formula C30H26FN5O2 and a molecular weight of 507.57 g/mol. Its IUPAC name is benzyl 4-[2-(4-fluorophenyl)-3-pyrimidin-4-ylimidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(4-fluorophenyl)-3-pyrimidin-4-ylimidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
PubChem CID69210573
Molecular FormulaC30H26FN5O2
Molecular Weight507.57 g/mol
Exact Mass507.21
IUPAC Namebenzyl 4-[2-(4-fluorophenyl)-3-pyrimidin-4-ylimidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccn3c(-c4ccncn4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIInChI=1S/C30H26FN5O2/c31-25-8-6-23(7-9-25)28-29(26-10-14-32-20-33-26)36-17-13-24(18-27(36)34-28)22-11-15-35(16-12-22)30(37)38-19-21-4-2-1-3-5-21/h1-10,13-14,17-18,20,22H,11-12,15-16,19H2
InChIKeyYSXMYRSRQVZPRR-UHFFFAOYSA-N
XLogP6.11
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(4-fluorophenyl)-3-pyrimidin-4-ylimidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(4-fluorophenyl)-3-pyrimidin-4-ylimidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate (CID 69210573) is benzyl 4-[2-(4-fluorophenyl)-3-pyrimidin-4-ylimidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(4-fluorophenyl)-3-pyrimidin-4-ylimidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(4-fluorophenyl)-3-pyrimidin-4-ylimidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2ccn3c(-c4ccncn4)c(-c4ccc(F)cc4)nc3c2)CC1.
What is the InChIKey of benzyl 4-[2-(4-fluorophenyl)-3-pyrimidin-4-ylimidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
The InChIKey is YSXMYRSRQVZPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O2/c31-25-8-6-23(7-9-25)28-29(26-10-14-32-20-33-26)36-17-13-24(18-27(36)34-28)22-11-15-35(16-12-22)30(37)38-19-21-4-2-1-3-5-21/h1-10,13-14,17-18,20,22H,11-12,15-16,19H2.
What are the key properties of benzyl 4-[2-(4-fluorophenyl)-3-pyrimidin-4-ylimidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
benzyl 4-[2-(4-fluorophenyl)-3-pyrimidin-4-ylimidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate has a molecular weight of 507.57 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(4-fluorophenyl)-3-pyrimidin-4-ylimidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69210573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).