3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile

C26H22F2N6 — CID 90038871

About 3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile

3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile (PubChem CID 90038871) has the molecular formula C26H22F2N6 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile
• PubChem CID: 90038871
• Molecular Formula: C26H22F2N6
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.19
• IUPAC Name: 3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile
• SMILES: N#Cc1ccc2nc(Nc3cccnc3)c(N3CCC(Cc4ccc(F)cc4F)CC3)nc2c1
• InChI: InChI=1S/C26H22F2N6/c27-20-5-4-19(22(28)14-20)12-17-7-10-34(11-8-17)26-25(31-21-2-1-9-30-16-21)32-23-6-3-18(15-29)13-24(23)33-26/h1-6,9,13-14,16-17H,7-8,10-12H2,(H,31,32)
• InChIKey: DJFUHSXZARGSTQ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 77.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile?

The IUPAC name of 3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile (CID 90038871) is 3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile.

What is the SMILES notation for 3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile?

The canonical SMILES for 3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile is N#Cc1ccc2nc(Nc3cccnc3)c(N3CCC(Cc4ccc(F)cc4F)CC3)nc2c1.

What is the InChIKey of 3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile?

The InChIKey is DJFUHSXZARGSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6/c27-20-5-4-19(22(28)14-20)12-17-7-10-34(11-8-17)26-25(31-21-2-1-9-30-16-21)32-23-6-3-18(15-29)13-24(23)33-26/h1-6,9,13-14,16-17H,7-8,10-12H2,(H,31,32).

What are the key properties of 3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile?

3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile has a molecular weight of 456.50 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile is sourced from PubChem (CID 90038871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).