2-fluoro-4-[3-(2-methylphenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]benzonitrile

C25H22FN5 — CID 155042041

IUPAC2-fluoro-4-[3-(2-methylphenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]benzonitrile
SMILESCc1ccccc1-n1c(-c2ccc(C#N)c(F)c2)nc2c(N3CCCCC3)ccnc21
InChIInChI=1S/C25H22FN5/c1-17-7-3-4-8-21(17)31-24(18-9-10-19(16-27)20(26)15-18)29-23-22(11-12-28-25(23)31)30-13-5-2-6-14-30/h3-4,7-12,15H,2,5-6,13-14H2,1H3
InChIKeyULZKBIDYXQTQIF-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.40
Rot. Bonds3

About 2-fluoro-4-[3-(2-methylphenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]benzonitrile

2-fluoro-4-[3-(2-methylphenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]benzonitrile (PubChem CID 155042041) has the molecular formula C25H22FN5 and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-fluoro-4-[3-(2-methylphenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[3-(2-methylphenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]benzonitrile
PubChem CID155042041
Molecular FormulaC25H22FN5
Molecular Weight411.48 g/mol
Exact Mass411.19
IUPAC Name2-fluoro-4-[3-(2-methylphenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]benzonitrile
SMILESCc1ccccc1-n1c(-c2ccc(C#N)c(F)c2)nc2c(N3CCCCC3)ccnc21
InChIInChI=1S/C25H22FN5/c1-17-7-3-4-8-21(17)31-24(18-9-10-19(16-27)20(26)15-18)29-23-22(11-12-28-25(23)31)30-13-5-2-6-14-30/h3-4,7-12,15H,2,5-6,13-14H2,1H3
InChIKeyULZKBIDYXQTQIF-UHFFFAOYSA-N
XLogP5.40
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-cyclopentyloxy-2-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 166833990
4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-piperidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154698672
4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154698674
4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154665635
4-[7-(3-aminopiperidin-1-yl)-3-(4-cyclopropyl-2-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154665637
4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154698704
4-[7-[(3R)-3-aminoazepan-1-yl]-3-[2-fluoro-4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154698680
4-[7-(3-aminopiperidin-1-yl)-3-[2-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 155026327
4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154665595
4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 165090338
4-[7-(3-aminopiperidin-1-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154665607
4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-hexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154698659

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(2-methylphenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[3-(2-methylphenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]benzonitrile (CID 155042041) is 2-fluoro-4-[3-(2-methylphenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[3-(2-methylphenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[3-(2-methylphenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]benzonitrile is Cc1ccccc1-n1c(-c2ccc(C#N)c(F)c2)nc2c(N3CCCCC3)ccnc21.
What is the InChIKey of 2-fluoro-4-[3-(2-methylphenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]benzonitrile?
The InChIKey is ULZKBIDYXQTQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5/c1-17-7-3-4-8-21(17)31-24(18-9-10-19(16-27)20(26)15-18)29-23-22(11-12-28-25(23)31)30-13-5-2-6-14-30/h3-4,7-12,15H,2,5-6,13-14H2,1H3.
What are the key properties of 2-fluoro-4-[3-(2-methylphenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]benzonitrile?
2-fluoro-4-[3-(2-methylphenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]benzonitrile has a molecular weight of 411.48 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-(2-methylphenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 155042041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).