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

C26H22F2N6 — CID 90038871

IUPAC3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(Nc3cccnc3)c(N3CCC(Cc4ccc(F)cc4F)CC3)nc2c1
InChIInChI=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)
InChIKeyDJFUHSXZARGSTQ-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.38
Rot. Bonds5

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 Name3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile
PubChem CID90038871
Molecular FormulaC26H22F2N6
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-2-(pyridin-3-ylamino)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(Nc3cccnc3)c(N3CCC(Cc4ccc(F)cc4F)CC3)nc2c1
InChIInChI=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)
InChIKeyDJFUHSXZARGSTQ-UHFFFAOYSA-N
XLogP5.38
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).