tert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate

C25H24F2N4O4 — CID 150836168

IUPACtert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H24F2N4O4/c1-25(2,3)35-24(33)31-12-14-8-9-16(10-15(14)13-31)28-20-11-19(29-30-22(20)23(32)34-4)21-17(26)6-5-7-18(21)27/h5-11H,12-13H2,1-4H3,(H,28,29)
InChIKeyKNAFZGSRSRBACX-UHFFFAOYSA-N
MW482.49 g/mol
LogP5.20
Rot. Bonds4

About tert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 150836168) has the molecular formula C25H24F2N4O4 and a molecular weight of 482.49 g/mol. Its IUPAC name is tert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate
PubChem CID150836168
Molecular FormulaC25H24F2N4O4
Molecular Weight482.49 g/mol
Exact Mass482.18
IUPAC Nametert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H24F2N4O4/c1-25(2,3)35-24(33)31-12-14-8-9-16(10-15(14)13-31)28-20-11-19(29-30-22(20)23(32)34-4)21-17(26)6-5-7-18(21)27/h5-11H,12-13H2,1-4H3,(H,28,29)
InChIKeyKNAFZGSRSRBACX-UHFFFAOYSA-N
XLogP5.20
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

Tert-butyl 5-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate
CID 150028683
Tert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-2,3-dihydroindole-1-carboxylate
CID 150146070
6-(2,6-Difluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]amino]pyridazine-3-carboxylic acid
CID 150949614
Methyl 6-(2,6-difluorophenyl)-4-[[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]amino]pyridazine-3-carboxylate
CID 151078838
Tert-butyl 4-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]benzoate
CID 151655083
Methyl 6-(2,6-difluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate
CID 151942860
methyl 6-(2,6-difluorophenyl)-4-[(2-methyl-1-oxo-3H-isoindol-5-yl)amino]pyridazine-3-carboxylate
CID 152033736
Methyl 6-(2,6-difluorophenyl)-4-[(1-methyl-6-oxo-3-pyridinyl)amino]pyridazine-3-carboxylate
CID 152264708
Methyl 6-(2,6-difluorophenyl)-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylate
CID 152402714
Methyl 6-(2,6-difluorophenyl)-4-[4-(3-hydroxyoxetan-3-yl)anilino]pyridazine-3-carboxylate
CID 152454513
Methyl 6-(2,6-difluorophenyl)-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate
CID 152513989
Methyl 6-(2,6-difluorophenyl)-4-[4-(3-methoxyoxetan-3-yl)anilino]pyridazine-3-carboxylate
CID 153524303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate (CID 150836168) is tert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate is COC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is KNAFZGSRSRBACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O4/c1-25(2,3)35-24(33)31-12-14-8-9-16(10-15(14)13-31)28-20-11-19(29-30-22(20)23(32)34-4)21-17(26)6-5-7-18(21)27/h5-11H,12-13H2,1-4H3,(H,28,29).
What are the key properties of tert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 482.49 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[6-(2,6-difluorophenyl)-3-methoxycarbonylpyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 150836168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).