tert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide

C30H34F2N4O5 — CID 174689515

IUPACtert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide
SMILESCC(C)(C)OC=O.O=C(NCC(=O)C1CCNCC1)c1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C25H24F2N4O3.C5H10O2/c26-20-11-19(12-21(27)13-20)22-4-5-24(33)31(30-22)15-16-2-1-3-18(10-16)25(34)29-14-23(32)17-6-8-28-9-7-17;1-5(2,3)7-4-6/h1-5,10-13,17,28H,6-9,14-15H2,(H,29,34);4H,1-3H3
InChIKeyXOTMGGUSVKFAPO-UHFFFAOYSA-N
MW568.62 g/mol
LogP3.49
Rot. Bonds8

About tert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide

tert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide (PubChem CID 174689515) has the molecular formula C30H34F2N4O5 and a molecular weight of 568.62 g/mol. Its IUPAC name is tert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide.

Molecular Properties

Compound Nametert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide
PubChem CID174689515
Molecular FormulaC30H34F2N4O5
Molecular Weight568.62 g/mol
Exact Mass568.25
IUPAC Nametert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide
SMILESCC(C)(C)OC=O.O=C(NCC(=O)C1CCNCC1)c1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C25H24F2N4O3.C5H10O2/c26-20-11-19(12-21(27)13-20)22-4-5-24(33)31(30-22)15-16-2-1-3-18(10-16)25(34)29-14-23(32)17-6-8-28-9-7-17;1-5(2,3)7-4-6/h1-5,10-13,17,28H,6-9,14-15H2,(H,29,34);4H,1-3H3
InChIKeyXOTMGGUSVKFAPO-UHFFFAOYSA-N
XLogP3.49
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)benzamide
CID 59534499
[amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium
CID 59484841
chloromethane;6-(3,5-difluorophenyl)-2-[[3-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one;methane;prop-1-ene
CID 143740468
tert-butyl 4-[[3-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]-methylamino]piperidine-1-carboxylate;ethane;(E)-2-fluorobut-2-ene
CID 143623715
carbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate
CID 143623690
2-[(3-aminophenyl)methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane
CID 143480951
(1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride
CID 140580212
ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate
CID 25173290
6-[3-(1-aminoethenyl)phenyl]-2-[[3-[C-methyl-N-[(1E)-2-(piperidin-4-ylmethoxy)buta-1,3-dienyl]carbonimidoyl]phenyl]methyl]pyridazin-3-one
CID 89054137
tert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide
CID 174781520
6-(3,5-difluorophenyl)-2-[[3-(1H-pyrrol-2-yl)phenyl]methyl]pyridazin-3-one
CID 141268505
ethyl N-[3-[[6-oxo-3-[4-(piperidin-4-ylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate
CID 25120602

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide?
The IUPAC name of tert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide (CID 174689515) is tert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide.
What is the SMILES notation for tert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide?
The canonical SMILES for tert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide is CC(C)(C)OC=O.O=C(NCC(=O)C1CCNCC1)c1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1.
What is the InChIKey of tert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide?
The InChIKey is XOTMGGUSVKFAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3.C5H10O2/c26-20-11-19(12-21(27)13-20)22-4-5-24(33)31(30-22)15-16-2-1-3-18(10-16)25(34)29-14-23(32)17-6-8-28-9-7-17;1-5(2,3)7-4-6/h1-5,10-13,17,28H,6-9,14-15H2,(H,29,34);4H,1-3H3.
What are the key properties of tert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide?
tert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide has a molecular weight of 568.62 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide is sourced from PubChem (CID 174689515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).