3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate

C25H25F3N4O3 — CID 59849672

IUPAC3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
SMILESO=C(Nc1cccc(Cn2nc(-c3cc(F)c(F)c(F)c3)ccc2=O)c1)OCCCN1CCCC1
InChIInChI=1S/C25H25F3N4O3/c26-20-14-18(15-21(27)24(20)28)22-7-8-23(33)32(30-22)16-17-5-3-6-19(13-17)29-25(34)35-12-4-11-31-9-1-2-10-31/h3,5-8,13-15H,1-2,4,9-12,16H2,(H,29,34)
InChIKeyQVFOWVMKCKWSBG-UHFFFAOYSA-N
MW486.49 g/mol
LogP4.41
Rot. Bonds8

About 3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate

3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 59849672) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID59849672
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
SMILESO=C(Nc1cccc(Cn2nc(-c3cc(F)c(F)c(F)c3)ccc2=O)c1)OCCCN1CCCC1
InChIInChI=1S/C25H25F3N4O3/c26-20-14-18(15-21(27)24(20)28)22-7-8-23(33)32(30-22)16-17-5-3-6-19(13-17)29-25(34)35-12-4-11-31-9-1-2-10-31/h3,5-8,13-15H,1-2,4,9-12,16H2,(H,29,34)
InChIKeyQVFOWVMKCKWSBG-UHFFFAOYSA-N
XLogP4.41
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 25185007
ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406821
3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59849748
ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406671
4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59849659
ethyl N-[3-[[3-[4-(2-aminoethoxy)-3,5-difluorophenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25128243
ethyl N-[3-[[3-[3,5-difluoro-4-(4-hydroxybutoxy)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25127595
(1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride
CID 140580212
3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 67492171
3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 16747499
ethyl N-[3-[[3-[4-(hydroxymethyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25121651
ethyl N-[3-[[3-[3-(4-aminobutanoylamino)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406681

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate (CID 59849672) is 3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate is O=C(Nc1cccc(Cn2nc(-c3cc(F)c(F)c(F)c3)ccc2=O)c1)OCCCN1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is QVFOWVMKCKWSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c26-20-14-18(15-21(27)24(20)28)22-7-8-23(33)32(30-22)16-17-5-3-6-19(13-17)29-25(34)35-12-4-11-31-9-1-2-10-31/h3,5-8,13-15H,1-2,4,9-12,16H2,(H,29,34).
What are the key properties of 3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate?
3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 486.49 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 59849672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).