[3-amino-5-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C23H25FN6O4 — CID 66929625

IUPAC[3-amino-5-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESNc1nc(Nc2ccc(OCCN3CCC(F)C3)cc2)n(C(=O)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C23H25FN6O4/c24-16-7-8-29(14-16)9-10-32-18-4-2-17(3-5-18)26-23-27-22(25)28-30(23)21(31)15-1-6-19-20(13-15)34-12-11-33-19/h1-6,13,16H,7-12,14H2,(H3,25,26,27,28)
InChIKeyFHABOEPEJLGKFW-UHFFFAOYSA-N
MW468.49 g/mol
LogP2.49
Rot. Bonds7

About [3-amino-5-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

[3-amino-5-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 66929625) has the molecular formula C23H25FN6O4 and a molecular weight of 468.49 g/mol. Its IUPAC name is [3-amino-5-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[3-amino-5-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID66929625
Molecular FormulaC23H25FN6O4
Molecular Weight468.49 g/mol
Exact Mass468.19
IUPAC Name[3-amino-5-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESNc1nc(Nc2ccc(OCCN3CCC(F)C3)cc2)n(C(=O)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C23H25FN6O4/c24-16-7-8-29(14-16)9-10-32-18-4-2-17(3-5-18)26-23-27-22(25)28-30(23)21(31)15-1-6-19-20(13-15)34-12-11-33-19/h1-6,13,16H,7-12,14H2,(H3,25,26,27,28)
InChIKeyFHABOEPEJLGKFW-UHFFFAOYSA-N
XLogP2.49
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [3-amino-5-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 17444810
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(2-phenoxyethyl)piperidin-4-yl]methanone
CID 17450839
N-[3-[[6-[3-(3-fluoropyrrolidin-1-yl)propoxy]-1-benzothiophene-2-carbonyl]amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 170162067
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(3-fluorophenoxy)ethyl]piperidin-4-yl]methanone
CID 55648666
[5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone
CID 66929578
3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid
CID 77441688
[1-[2-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 134051167
[(3R)-3-aminopyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride
CID 71643745
2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 124988539
1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638157
6-[3-amino-5-(4-pyrrolidin-1-ylanilino)-1,2,4-triazole-1-carbonyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 66929611
(3R)-3-fluoro-1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidine
CID 178065004

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [3-amino-5-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 66929625) is [3-amino-5-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [3-amino-5-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [3-amino-5-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is Nc1nc(Nc2ccc(OCCN3CCC(F)C3)cc2)n(C(=O)c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of [3-amino-5-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is FHABOEPEJLGKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O4/c24-16-7-8-29(14-16)9-10-32-18-4-2-17(3-5-18)26-23-27-22(25)28-30(23)21(31)15-1-6-19-20(13-15)34-12-11-33-19/h1-6,13,16H,7-12,14H2,(H3,25,26,27,28).
What are the key properties of [3-amino-5-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[3-amino-5-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 468.49 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-[4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 66929625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).