[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

C26H28F2N4O4 — CID 70912240

IUPAC[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCOCCN1CCC(COC(=O)Nc2cccc(Cc3nn(-c4cc(F)cc(F)c4)ccc3=O)c2)C1
InChIInChI=1S/C26H28F2N4O4/c1-35-10-9-31-7-5-19(16-31)17-36-26(34)29-22-4-2-3-18(11-22)12-24-25(33)6-8-32(30-24)23-14-20(27)13-21(28)15-23/h2-4,6,8,11,13-15,19H,5,7,9-10,12,16-17H2,1H3,(H,29,34)
InChIKeyMIOAAUDWQCYLOZ-UHFFFAOYSA-N
MW498.53 g/mol
LogP3.62
Rot. Bonds9

About [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 70912240) has the molecular formula C26H28F2N4O4 and a molecular weight of 498.53 g/mol. Its IUPAC name is [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID70912240
Molecular FormulaC26H28F2N4O4
Molecular Weight498.53 g/mol
Exact Mass498.21
IUPAC Name[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCOCCN1CCC(COC(=O)Nc2cccc(Cc3nn(-c4cc(F)cc(F)c4)ccc3=O)c2)C1
InChIInChI=1S/C26H28F2N4O4/c1-35-10-9-31-7-5-19(16-31)17-36-26(34)29-22-4-2-3-18(11-22)12-24-25(33)6-8-32(30-24)23-14-20(27)13-21(28)15-23/h2-4,6,8,11,13-15,19H,5,7,9-10,12,16-17H2,1H3,(H,29,34)
InChIKeyMIOAAUDWQCYLOZ-UHFFFAOYSA-N
XLogP3.62
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871668
cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70905805
oxetan-2-ylmethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871612
2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70871607
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871546
2-cyclohexyloxyethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 67341025
[3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70871665
3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871641
3-[(3-aminophenyl)methyl]-1-(3,5-difluorophenyl)pyridazin-4-one
CID 89051302
2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871374
tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate
CID 149433946
tert-butyl N-[3-[[1-(4-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70912184

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (CID 70912240) is [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is COCCN1CCC(COC(=O)Nc2cccc(Cc3nn(-c4cc(F)cc(F)c4)ccc3=O)c2)C1.
What is the InChIKey of [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is MIOAAUDWQCYLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O4/c1-35-10-9-31-7-5-19(16-31)17-36-26(34)29-22-4-2-3-18(11-22)12-24-25(33)6-8-32(30-24)23-14-20(27)13-21(28)15-23/h2-4,6,8,11,13-15,19H,5,7,9-10,12,16-17H2,1H3,(H,29,34).
What are the key properties of [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 498.53 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70912240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).