6-(2,6-difluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]amino]pyridazine-3-carboxylic acid

C24H22F2N4O4 — CID 150949614

IUPAC6-(2,6-difluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]amino]pyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2cc(Nc3cc(-c4c(F)cccc4F)nnc3C(=O)O)ccc21
InChIInChI=1S/C24H22F2N4O4/c1-24(2,3)34-23(33)30-10-9-13-11-14(7-8-19(13)30)27-18-12-17(28-29-21(18)22(31)32)20-15(25)5-4-6-16(20)26/h4-8,11-12H,9-10H2,1-3H3,(H,27,28)(H,31,32)
InChIKeyLJURMECLZQRJAD-UHFFFAOYSA-N
MW468.46 g/mol
LogP5.16
Rot. Bonds4

About 6-(2,6-difluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]amino]pyridazine-3-carboxylic acid

6-(2,6-difluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]amino]pyridazine-3-carboxylic acid (PubChem CID 150949614) has the molecular formula C24H22F2N4O4 and a molecular weight of 468.46 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]amino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]amino]pyridazine-3-carboxylic acid
PubChem CID150949614
Molecular FormulaC24H22F2N4O4
Molecular Weight468.46 g/mol
Exact Mass468.16
IUPAC Name6-(2,6-difluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]amino]pyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2cc(Nc3cc(-c4c(F)cccc4F)nnc3C(=O)O)ccc21
InChIInChI=1S/C24H22F2N4O4/c1-24(2,3)34-23(33)30-10-9-13-11-14(7-8-19(13)30)27-18-12-17(28-29-21(18)22(31)32)20-15(25)5-4-6-16(20)26/h4-8,11-12H,9-10H2,1-3H3,(H,27,28)(H,31,32)
InChIKeyLJURMECLZQRJAD-UHFFFAOYSA-N
XLogP5.16
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]amino]pyridazine-3-carboxylic acid?
The IUPAC name of 6-(2,6-difluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]amino]pyridazine-3-carboxylic acid (CID 150949614) is 6-(2,6-difluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]amino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-(2,6-difluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]amino]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-(2,6-difluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]amino]pyridazine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCc2cc(Nc3cc(-c4c(F)cccc4F)nnc3C(=O)O)ccc21.
What is the InChIKey of 6-(2,6-difluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]amino]pyridazine-3-carboxylic acid?
The InChIKey is LJURMECLZQRJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O4/c1-24(2,3)34-23(33)30-10-9-13-11-14(7-8-19(13)30)27-18-12-17(28-29-21(18)22(31)32)20-15(25)5-4-6-16(20)26/h4-8,11-12H,9-10H2,1-3H3,(H,27,28)(H,31,32).
What are the key properties of 6-(2,6-difluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]amino]pyridazine-3-carboxylic acid?
6-(2,6-difluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]amino]pyridazine-3-carboxylic acid has a molecular weight of 468.46 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]amino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 150949614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).