methyl N-[4-[[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]methyl]phenyl]carbamate

C19H15ClF2N4O3 — CID 60504810

IUPACmethyl N-[4-[[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNc2cnn(-c3ccc(F)cc3F)c(=O)c2Cl)cc1
InChIInChI=1S/C19H15ClF2N4O3/c1-29-19(28)25-13-5-2-11(3-6-13)9-23-15-10-24-26(18(27)17(15)20)16-7-4-12(21)8-14(16)22/h2-8,10,23H,9H2,1H3,(H,25,28)
InChIKeyIUKIXNDUIQHMEO-UHFFFAOYSA-N
MW420.80 g/mol
LogP3.95
Rot. Bonds5

About methyl N-[4-[[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]methyl]phenyl]carbamate

methyl N-[4-[[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]methyl]phenyl]carbamate (PubChem CID 60504810) has the molecular formula C19H15ClF2N4O3 and a molecular weight of 420.80 g/mol. Its IUPAC name is methyl N-[4-[[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]methyl]phenyl]carbamate
PubChem CID60504810
Molecular FormulaC19H15ClF2N4O3
Molecular Weight420.80 g/mol
Exact Mass420.08
IUPAC Namemethyl N-[4-[[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNc2cnn(-c3ccc(F)cc3F)c(=O)c2Cl)cc1
InChIInChI=1S/C19H15ClF2N4O3/c1-29-19(28)25-13-5-2-11(3-6-13)9-23-15-10-24-26(18(27)17(15)20)16-7-4-12(21)8-14(16)22/h2-8,10,23H,9H2,1H3,(H,25,28)
InChIKeyIUKIXNDUIQHMEO-UHFFFAOYSA-N
XLogP3.95
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.80
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]methyl]phenyl]carbamate (CID 60504810) is methyl N-[4-[[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNc2cnn(-c3ccc(F)cc3F)c(=O)c2Cl)cc1.
What is the InChIKey of methyl N-[4-[[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]methyl]phenyl]carbamate?
The InChIKey is IUKIXNDUIQHMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N4O3/c1-29-19(28)25-13-5-2-11(3-6-13)9-23-15-10-24-26(18(27)17(15)20)16-7-4-12(21)8-14(16)22/h2-8,10,23H,9H2,1H3,(H,25,28).
What are the key properties of methyl N-[4-[[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]methyl]phenyl]carbamate has a molecular weight of 420.80 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 60504810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).