4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

C29H27F2N5O — CID 166833990

IUPAC4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc3c(N4CCCCC4)ccnc3n2-c2ccc(OC3CCCC3)cc2F)cc1F
InChIInChI=1S/C29H27F2N5O/c30-23-16-19(8-9-20(23)18-32)28-34-27-26(35-14-4-1-5-15-35)12-13-33-29(27)36(28)25-11-10-22(17-24(25)31)37-21-6-2-3-7-21/h8-13,16-17,21H,1-7,14-15H2
InChIKeyJQXLVVCSICVSIB-UHFFFAOYSA-N
MW499.57 g/mol
LogP6.55
Rot. Bonds5

About 4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (PubChem CID 166833990) has the molecular formula C29H27F2N5O and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
PubChem CID166833990
Molecular FormulaC29H27F2N5O
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc3c(N4CCCCC4)ccnc3n2-c2ccc(OC3CCCC3)cc2F)cc1F
InChIInChI=1S/C29H27F2N5O/c30-23-16-19(8-9-20(23)18-32)28-34-27-26(35-14-4-1-5-15-35)12-13-33-29(27)36(28)25-11-10-22(17-24(25)31)37-21-6-2-3-7-21/h8-13,16-17,21H,1-7,14-15H2
InChIKeyJQXLVVCSICVSIB-UHFFFAOYSA-N
XLogP6.55
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (CID 166833990) is 4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2nc3c(N4CCCCC4)ccnc3n2-c2ccc(OC3CCCC3)cc2F)cc1F.
What is the InChIKey of 4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The InChIKey is JQXLVVCSICVSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O/c30-23-16-19(8-9-20(23)18-32)28-34-27-26(35-14-4-1-5-15-35)12-13-33-29(27)36(28)25-11-10-22(17-24(25)31)37-21-6-2-3-7-21/h8-13,16-17,21H,1-7,14-15H2.
What are the key properties of 4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile has a molecular weight of 499.57 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166833990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).