tert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate

C21H25ClF2N4O3 — CID 86777153

IUPACtert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCN(c2cnn(-c3ccc(F)cc3F)c(=O)c2Cl)C1
InChIInChI=1S/C21H25ClF2N4O3/c1-21(2,3)31-20(30)26(4)14-6-5-9-27(12-14)17-11-25-28(19(29)18(17)22)16-8-7-13(23)10-15(16)24/h7-8,10-11,14H,5-6,9,12H2,1-4H3
InChIKeyBFOQEJBFLOMKPT-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate (PubChem CID 86777153) has the molecular formula C21H25ClF2N4O3 and a molecular weight of 454.91 g/mol. Its IUPAC name is tert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate
PubChem CID86777153
Molecular FormulaC21H25ClF2N4O3
Molecular Weight454.91 g/mol
Exact Mass454.16
IUPAC Nametert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCN(c2cnn(-c3ccc(F)cc3F)c(=O)c2Cl)C1
InChIInChI=1S/C21H25ClF2N4O3/c1-21(2,3)31-20(30)26(4)14-6-5-9-27(12-14)17-11-25-28(19(29)18(17)22)16-8-7-13(23)10-15(16)24/h7-8,10-11,14H,5-6,9,12H2,1-4H3
InChIKeyBFOQEJBFLOMKPT-UHFFFAOYSA-N
XLogP4.00
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate with MolForge

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Related Compounds

4-chloro-2-(2,4-difluorophenyl)-5-[(3R)-3-hydroxypiperidin-1-yl]pyridazin-3-one
CID 94174563
tert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate
CID 155730879
4-chloro-2-(2,4-difluorophenyl)-5-[4-(4-methoxybenzoyl)piperidin-1-yl]pyridazin-3-one
CID 60501220
2-[4-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-N,N-diethylacetamide
CID 55832917
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 97166895
tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 164518049
tert-butyl N-[1-(4-amino-2-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 154070224
2-[4-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 56585217
tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336
4-chloro-2-(2,4-difluorophenyl)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 55832806
4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one
CID 133383428
4-chloro-5-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4-difluorophenyl)pyridazin-3-one
CID 133448732

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate (CID 86777153) is tert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCCN(c2cnn(-c3ccc(F)cc3F)c(=O)c2Cl)C1.
What is the InChIKey of tert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate?
The InChIKey is BFOQEJBFLOMKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N4O3/c1-21(2,3)31-20(30)26(4)14-6-5-9-27(12-14)17-11-25-28(19(29)18(17)22)16-8-7-13(23)10-15(16)24/h7-8,10-11,14H,5-6,9,12H2,1-4H3.
What are the key properties of tert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate has a molecular weight of 454.91 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]piperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 86777153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).