methyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate

C19H22F2N4O3 — CID 87316511

IUPACmethyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCNCC2)cc1Oc1ccc(NCC(F)F)nc1
InChIInChI=1S/C19H22F2N4O3/c1-27-19(26)15-4-2-13(25-8-6-22-7-9-25)10-16(15)28-14-3-5-18(23-11-14)24-12-17(20)21/h2-5,10-11,17,22H,6-9,12H2,1H3,(H,23,24)
InChIKeyIFWWZMWCIQEQBK-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.75
Rot. Bonds7

About methyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate

methyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate (PubChem CID 87316511) has the molecular formula C19H22F2N4O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is methyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate
PubChem CID87316511
Molecular FormulaC19H22F2N4O3
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Namemethyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCNCC2)cc1Oc1ccc(NCC(F)F)nc1
InChIInChI=1S/C19H22F2N4O3/c1-27-19(26)15-4-2-13(25-8-6-22-7-9-25)10-16(15)28-14-3-5-18(23-11-14)24-12-17(20)21/h2-5,10-11,17,22H,6-9,12H2,1H3,(H,23,24)
InChIKeyIFWWZMWCIQEQBK-UHFFFAOYSA-N
XLogP2.75
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate with MolForge

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Related Compounds

methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate
CID 67226117
methyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate
CID 166800026
methyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate
CID 67225439
methyl 5-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxylate
CID 175125687
2-[[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-piperazin-1-ylbenzoic acid
CID 122622747
2-methoxy-4-piperazin-1-ylbenzoic acid
CID 84699390
methyl 4-[4-[(2-bromo-4,4-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 164896708
methoxy-[4-piperazin-1-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]methanol
CID 134256832
methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 178081578
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 169443489
methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate
CID 166799785

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate?
The IUPAC name of methyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate (CID 87316511) is methyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate.
What is the SMILES notation for methyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate?
The canonical SMILES for methyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate is COC(=O)c1ccc(N2CCNCC2)cc1Oc1ccc(NCC(F)F)nc1.
What is the InChIKey of methyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate?
The InChIKey is IFWWZMWCIQEQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O3/c1-27-19(26)15-4-2-13(25-8-6-22-7-9-25)10-16(15)28-14-3-5-18(23-11-14)24-12-17(20)21/h2-5,10-11,17,22H,6-9,12H2,1H3,(H,23,24).
What are the key properties of methyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate?
methyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate has a molecular weight of 392.41 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate is sourced from PubChem (CID 87316511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).