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

C31H28FN5O2 — CID 69209760

IUPACbenzyl 4-[2-(4-fluorophenyl)-3-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
SMILESCc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(C(=O)OCc5ccccc5)CC4)ccn23)n1
InChIInChI=1S/C31H28FN5O2/c1-21-33-15-11-27(34-21)30-29(24-7-9-26(32)10-8-24)35-28-19-25(14-18-37(28)30)23-12-16-36(17-13-23)31(38)39-20-22-5-3-2-4-6-22/h2-11,14-15,18-19,23H,12-13,16-17,20H2,1H3
InChIKeyKMHRKOPBBKJAOT-UHFFFAOYSA-N
MW521.60 g/mol
LogP6.42
Rot. Bonds5

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

benzyl 4-[2-(4-fluorophenyl)-3-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate (PubChem CID 69209760) has the molecular formula C31H28FN5O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is benzyl 4-[2-(4-fluorophenyl)-3-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(4-fluorophenyl)-3-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
PubChem CID69209760
Molecular FormulaC31H28FN5O2
Molecular Weight521.60 g/mol
Exact Mass521.22
IUPAC Namebenzyl 4-[2-(4-fluorophenyl)-3-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
SMILESCc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(C(=O)OCc5ccccc5)CC4)ccn23)n1
InChIInChI=1S/C31H28FN5O2/c1-21-33-15-11-27(34-21)30-29(24-7-9-26(32)10-8-24)35-28-19-25(14-18-37(28)30)23-12-16-36(17-13-23)31(38)39-20-22-5-3-2-4-6-22/h2-11,14-15,18-19,23H,12-13,16-17,20H2,1H3
InChIKeyKMHRKOPBBKJAOT-UHFFFAOYSA-N
XLogP6.42
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 56.42
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-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(4-fluorophenyl)-3-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate (CID 69209760) is benzyl 4-[2-(4-fluorophenyl)-3-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(4-fluorophenyl)-3-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(4-fluorophenyl)-3-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate is Cc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(C(=O)OCc5ccccc5)CC4)ccn23)n1.
What is the InChIKey of benzyl 4-[2-(4-fluorophenyl)-3-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
The InChIKey is KMHRKOPBBKJAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O2/c1-21-33-15-11-27(34-21)30-29(24-7-9-26(32)10-8-24)35-28-19-25(14-18-37(28)30)23-12-16-36(17-13-23)31(38)39-20-22-5-3-2-4-6-22/h2-11,14-15,18-19,23H,12-13,16-17,20H2,1H3.
What are the key properties of benzyl 4-[2-(4-fluorophenyl)-3-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate?
benzyl 4-[2-(4-fluorophenyl)-3-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate has a molecular weight of 521.60 g/mol, XLogP of 6.42, 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-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69209760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).