2,2-difluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide

C19H24F2N6O2 — CID 135276478

IUPAC2,2-difluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide
SMILESCCC(F)(F)C(=O)NCCCCNc1nc2cc(OC)ccc2n2c(C)nnc12
InChIInChI=1S/C19H24F2N6O2/c1-4-19(20,21)18(28)23-10-6-5-9-22-16-17-26-25-12(2)27(17)15-8-7-13(29-3)11-14(15)24-16/h7-8,11H,4-6,9-10H2,1-3H3,(H,22,24)(H,23,28)
InChIKeySTCYVUVJKKRIBC-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.95
Rot. Bonds9

About 2,2-difluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide

2,2-difluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide (PubChem CID 135276478) has the molecular formula C19H24F2N6O2 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2,2-difluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide
PubChem CID135276478
Molecular FormulaC19H24F2N6O2
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name2,2-difluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide
SMILESCCC(F)(F)C(=O)NCCCCNc1nc2cc(OC)ccc2n2c(C)nnc12
InChIInChI=1S/C19H24F2N6O2/c1-4-19(20,21)18(28)23-10-6-5-9-22-16-17-26-25-12(2)27(17)15-8-7-13(29-3)11-14(15)24-16/h7-8,11H,4-6,9-10H2,1-3H3,(H,22,24)(H,23,28)
InChIKeySTCYVUVJKKRIBC-UHFFFAOYSA-N
XLogP2.95
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-ethoxy-6-methoxybenzimidazol-1-yl)ethyl]butanamide
CID 139451763
N-[2-(2,6-dimethoxybenzimidazol-1-yl)ethyl]acetamide
CID 139451767
N-[2-(2-ethoxy-6-methoxybenzimidazol-1-yl)ethyl]propanamide
CID 139451769
N-[3-(2,6-dimethoxybenzimidazol-1-yl)propyl]acetamide
CID 139451776
pyrazolo[5,1-c][1,2,4]benzotriazin-8-yl N,N-dimethylcarbamate
CID 2807425
Ethyl-(1-ethyl-8-methoxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-amine
CID 13385738
7-Methoxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-ylamine
CID 13385807
1-Ethyl-7-methoxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-ylamine
CID 13385828
6-Fluoro-1-(2-fluoro-5-methoxyphenyl)-8-methoxy-3-methylimidazo[5,1-c][1,2,4]benzotriazine
CID 46198523
6-Fluoro-8-methoxy-1-(2-methoxyphenyl)-3-methylimidazo[5,1-c][1,2,4]benzotriazine
CID 46200877
N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyridin-5-amine
CID 53372416
(1-Methyl-piperidin-4-ylmethyl)-[3-(3-trifluoromethoxy-phenyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-yl]-amine
CID 53372540

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide?
The IUPAC name of 2,2-difluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide (CID 135276478) is 2,2-difluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide.
What is the SMILES notation for 2,2-difluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide?
The canonical SMILES for 2,2-difluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide is CCC(F)(F)C(=O)NCCCCNc1nc2cc(OC)ccc2n2c(C)nnc12.
What is the InChIKey of 2,2-difluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide?
The InChIKey is STCYVUVJKKRIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N6O2/c1-4-19(20,21)18(28)23-10-6-5-9-22-16-17-26-25-12(2)27(17)15-8-7-13(29-3)11-14(15)24-16/h7-8,11H,4-6,9-10H2,1-3H3,(H,22,24)(H,23,28).
What are the key properties of 2,2-difluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide?
2,2-difluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide has a molecular weight of 406.44 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]butanamide is sourced from PubChem (CID 135276478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).