4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

C25H22F2N6 — CID 154698674

About 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (PubChem CID 154698674) has the molecular formula C25H22F2N6 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
• PubChem CID: 154698674
• Molecular Formula: C25H22F2N6
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.19
• IUPAC Name: 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
• SMILES: Cc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc3c(N4CCC[C@@H](N)C4)ccnc32)c(F)c1
• InChI: InChI=1S/C25H22F2N6/c1-15-4-7-21(20(27)11-15)33-24(16-5-6-17(13-28)19(26)12-16)31-23-22(8-9-30-25(23)33)32-10-2-3-18(29)14-32/h4-9,11-12,18H,2-3,10,14,29H2,1H3/t18-/m1/s1
• InChIKey: ZBUKPUYLXDCINF-GOSISDBHSA-N
• XLogP: 4.47
• TPSA: 83.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (CID 154698674) is 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is Cc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc3c(N4CCC[C@@H](N)C4)ccnc32)c(F)c1.

What is the InChIKey of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

The InChIKey is ZBUKPUYLXDCINF-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22F2N6/c1-15-4-7-21(20(27)11-15)33-24(16-5-6-17(13-28)19(26)12-16)31-23-22(8-9-30-25(23)33)32-10-2-3-18(29)14-32/h4-9,11-12,18H,2-3,10,14,29H2,1H3/t18-/m1/s1.

What are the key properties of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?

4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile has a molecular weight of 444.49 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 154698674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).