3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile

C24H21ClF3N5 — CID 90037641

IUPAC3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(NC3CC3)c(N3CCC(C(F)(F)c4cc(Cl)ccc4F)CC3)nc2c1
InChIInChI=1S/C24H21ClF3N5/c25-16-2-5-19(26)18(12-16)24(27,28)15-7-9-33(10-8-15)23-22(30-17-3-4-17)31-20-6-1-14(13-29)11-21(20)32-23/h1-2,5-6,11-12,15,17H,3-4,7-10H2,(H,30,31)
InChIKeyYONFQYYDOZJNPI-UHFFFAOYSA-N
MW471.91 g/mol
LogP5.88
Rot. Bonds5

About 3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile

3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile (PubChem CID 90037641) has the molecular formula C24H21ClF3N5 and a molecular weight of 471.91 g/mol. Its IUPAC name is 3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
PubChem CID90037641
Molecular FormulaC24H21ClF3N5
Molecular Weight471.91 g/mol
Exact Mass471.14
IUPAC Name3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(NC3CC3)c(N3CCC(C(F)(F)c4cc(Cl)ccc4F)CC3)nc2c1
InChIInChI=1S/C24H21ClF3N5/c25-16-2-5-19(26)18(12-16)24(27,28)15-7-9-33(10-8-15)23-22(30-17-3-4-17)31-20-6-1-14(13-29)11-21(20)32-23/h1-2,5-6,11-12,15,17H,3-4,7-10H2,(H,30,31)
InChIKeyYONFQYYDOZJNPI-UHFFFAOYSA-N
XLogP5.88
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.91
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile?
The IUPAC name of 3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile (CID 90037641) is 3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile.
What is the SMILES notation for 3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile?
The canonical SMILES for 3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile is N#Cc1ccc2nc(NC3CC3)c(N3CCC(C(F)(F)c4cc(Cl)ccc4F)CC3)nc2c1.
What is the InChIKey of 3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile?
The InChIKey is YONFQYYDOZJNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5/c25-16-2-5-19(26)18(12-16)24(27,28)15-7-9-33(10-8-15)23-22(30-17-3-4-17)31-20-6-1-14(13-29)11-21(20)32-23/h1-2,5-6,11-12,15,17H,3-4,7-10H2,(H,30,31).
What are the key properties of 3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile?
3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile has a molecular weight of 471.91 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile is sourced from PubChem (CID 90037641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).