3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile

C24H22F3N5 — CID 90038346

IUPAC3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(N3CCC(C(F)c4cc(F)ccc4F)CC3)c(NC3CC3)nc2c1
InChIInChI=1S/C24H22F3N5/c25-16-2-5-19(26)18(12-16)22(27)15-7-9-32(10-8-15)24-23(29-17-3-4-17)30-21-11-14(13-28)1-6-20(21)31-24/h1-2,5-6,11-12,15,17,22H,3-4,7-10H2,(H,29,30)
InChIKeyMPXYJUPERQDIBN-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.28
Rot. Bonds5

About 3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile

3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile (PubChem CID 90038346) has the molecular formula C24H22F3N5 and a molecular weight of 437.47 g/mol. Its IUPAC name is 3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile
PubChem CID90038346
Molecular FormulaC24H22F3N5
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(N3CCC(C(F)c4cc(F)ccc4F)CC3)c(NC3CC3)nc2c1
InChIInChI=1S/C24H22F3N5/c25-16-2-5-19(26)18(12-16)22(27)15-7-9-32(10-8-15)24-23(29-17-3-4-17)30-21-11-14(13-28)1-6-20(21)31-24/h1-2,5-6,11-12,15,17,22H,3-4,7-10H2,(H,29,30)
InChIKeyMPXYJUPERQDIBN-UHFFFAOYSA-N
XLogP5.28
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile?
The IUPAC name of 3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile (CID 90038346) is 3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile.
What is the SMILES notation for 3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile?
The canonical SMILES for 3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile is N#Cc1ccc2nc(N3CCC(C(F)c4cc(F)ccc4F)CC3)c(NC3CC3)nc2c1.
What is the InChIKey of 3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile?
The InChIKey is MPXYJUPERQDIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5/c25-16-2-5-19(26)18(12-16)22(27)15-7-9-32(10-8-15)24-23(29-17-3-4-17)30-21-11-14(13-28)1-6-20(21)31-24/h1-2,5-6,11-12,15,17,22H,3-4,7-10H2,(H,29,30).
What are the key properties of 3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile?
3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile has a molecular weight of 437.47 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile is sourced from PubChem (CID 90038346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).