2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate

C24H21F3N4O4 — CID 70871607

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
SMILESO=C(Nc1cccc(Cc2nn(-c3cc(F)c(F)c(F)c3)ccc2=O)c1)OCCN1CCCC1=O
InChIInChI=1S/C24H21F3N4O4/c25-18-13-17(14-19(26)23(18)27)31-8-6-21(32)20(29-31)12-15-3-1-4-16(11-15)28-24(34)35-10-9-30-7-2-5-22(30)33/h1,3-4,6,8,11,13-14H,2,5,7,9-10,12H2,(H,28,34)
InChIKeySBCVOYYKIIKJNO-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.41
Rot. Bonds7

About 2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate

2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 70871607) has the molecular formula C24H21F3N4O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID70871607
Molecular FormulaC24H21F3N4O4
Molecular Weight486.45 g/mol
Exact Mass486.15
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
SMILESO=C(Nc1cccc(Cc2nn(-c3cc(F)c(F)c(F)c3)ccc2=O)c1)OCCN1CCCC1=O
InChIInChI=1S/C24H21F3N4O4/c25-18-13-17(14-19(26)23(18)27)31-8-6-21(32)20(29-31)12-15-3-1-4-16(11-15)28-24(34)35-10-9-30-7-2-5-22(30)33/h1,3-4,6,8,11,13-14H,2,5,7,9-10,12H2,(H,28,34)
InChIKeySBCVOYYKIIKJNO-UHFFFAOYSA-N
XLogP3.41
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70871665
cyclohexylmethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70905805
2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871668
2-cyclohexyloxyethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 67341025
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-morpholin-4-ylethyl N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871446
[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70912240
propyl N-[3-[(4-oxo-1-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]carbamate
CID 53307115
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
2-(2-oxopyrrolidin-1-yl)ethyl N-phenylcarbamate
CID 117060433
2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871374
oxetan-2-ylmethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871612

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate (CID 70871607) is 2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate is O=C(Nc1cccc(Cc2nn(-c3cc(F)c(F)c(F)c3)ccc2=O)c1)OCCN1CCCC1=O.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is SBCVOYYKIIKJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4/c25-18-13-17(14-19(26)23(18)27)31-8-6-21(32)20(29-31)12-15-3-1-4-16(11-15)28-24(34)35-10-9-30-7-2-5-22(30)33/h1,3-4,6,8,11,13-14H,2,5,7,9-10,12H2,(H,28,34).
What are the key properties of 2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?
2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 486.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70871607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).