2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carbonitrile

C28H26ClF2N7O2 — CID 170428285

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carbonitrile

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carbonitrile (PubChem CID 170428285) has the molecular formula C28H26ClF2N7O2 and a molecular weight of 566.01 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carbonitrile
• PubChem CID: 170428285
• Molecular Formula: C28H26ClF2N7O2
• Molecular Weight: 566.01 g/mol
• Exact Mass: 565.18
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carbonitrile
• SMILES: N#Cc1cc2nc(CN3CCN(c4nc(OCc5ccc(Cl)cc5F)ccc4F)CC3)n(CC3CCO3)c2cn1
• InChI: InChI=1S/C28H26ClF2N7O2/c29-19-2-1-18(23(31)11-19)17-40-27-4-3-22(30)28(35-27)37-8-6-36(7-9-37)16-26-34-24-12-20(13-32)33-14-25(24)38(26)15-21-5-10-39-21/h1-4,11-12,14,21H,5-10,15-17H2
• InChIKey: UWCSDRUVFLSQRL-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 92.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.01
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carbonitrile?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carbonitrile (CID 170428285) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carbonitrile.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carbonitrile?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carbonitrile is N#Cc1cc2nc(CN3CCN(c4nc(OCc5ccc(Cl)cc5F)ccc4F)CC3)n(CC3CCO3)c2cn1.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carbonitrile?

The InChIKey is UWCSDRUVFLSQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N7O2/c29-19-2-1-18(23(31)11-19)17-40-27-4-3-22(30)28(35-27)37-8-6-36(7-9-37)16-26-34-24-12-20(13-32)33-14-25(24)38(26)15-21-5-10-39-21/h1-4,11-12,14,21H,5-10,15-17H2.

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carbonitrile?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carbonitrile has a molecular weight of 566.01 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carbonitrile is sourced from PubChem (CID 170428285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).