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

C24H23F2N5O3 — CID 150028683

IUPACtert-butyl 5-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(Nc3cc(-c4c(F)cccc4F)nnc3C(N)=O)cc2C1
InChIInChI=1S/C24H23F2N5O3/c1-24(2,3)34-23(33)31-11-13-7-8-15(9-14(13)12-31)28-19-10-18(29-30-21(19)22(27)32)20-16(25)5-4-6-17(20)26/h4-10H,11-12H2,1-3H3,(H2,27,32)(H,28,29)
InChIKeyDGUBYDZEBFGBCW-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.51
Rot. Bonds4

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

tert-butyl 5-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 150028683) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is tert-butyl 5-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate
PubChem CID150028683
Molecular FormulaC24H23F2N5O3
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Nametert-butyl 5-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(Nc3cc(-c4c(F)cccc4F)nnc3C(N)=O)cc2C1
InChIInChI=1S/C24H23F2N5O3/c1-24(2,3)34-23(33)31-11-13-7-8-15(9-14(13)12-31)28-19-10-18(29-30-21(19)22(27)32)20-16(25)5-4-6-17(20)26/h4-10H,11-12H2,1-3H3,(H2,27,32)(H,28,29)
InChIKeyDGUBYDZEBFGBCW-UHFFFAOYSA-N
XLogP4.51
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate (CID 150028683) is tert-butyl 5-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(Nc3cc(-c4c(F)cccc4F)nnc3C(N)=O)cc2C1.
What is the InChIKey of tert-butyl 5-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is DGUBYDZEBFGBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c1-24(2,3)34-23(33)31-11-13-7-8-15(9-14(13)12-31)28-19-10-18(29-30-21(19)22(27)32)20-16(25)5-4-6-17(20)26/h4-10H,11-12H2,1-3H3,(H2,27,32)(H,28,29).
What are the key properties of tert-butyl 5-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 467.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[3-carbamoyl-6-(2,6-difluorophenyl)pyridazin-4-yl]amino]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 150028683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).