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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Related Compounds

3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-N-cyclopropyl-5-methylpyrido[3,4-b]pyrazin-2-amine
CID 90037265
3-(cyclopropylamino)-2-[4-[(2,5-difluorophenyl)-fluoromethyl]piperidin-1-yl]quinoxaline-6-carbonitrile
CID 90038346
3-[4-(3-cyano-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
CID 90038219
2-(cyclopropylamino)-3-[4-[(4-fluoro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]quinoxaline-6-carbonitrile
CID 90039559
2-(cyclopropylamino)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 172701468
2-(cyclopropylamino)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoxaline-6-carbonitrile
CID 90038131
3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(oxetan-3-ylamino)quinoxaline-6-carbonitrile
CID 90038114
3-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
CID 90037615
3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile
CID 90038675
3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 127024597
4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 172712720
3-amino-4-[4-[(2,5-difluorophenyl)-difluoromethyl]piperidin-1-yl]benzonitrile
CID 149314982

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).