N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H23N5O3 — CID 122354695

About N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 122354695) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 122354695
• Molecular Formula: C23H23N5O3
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.18
• IUPAC Name: N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(Nc1ccc(Nc2cc(N3CCCC3)cnn2)cc1)C1COc2ccccc2O1
• InChI: InChI=1S/C23H23N5O3/c29-23(21-15-30-19-5-1-2-6-20(19)31-21)26-17-9-7-16(8-10-17)25-22-13-18(14-24-27-22)28-11-3-4-12-28/h1-2,5-10,13-14,21H,3-4,11-12,15H2,(H,25,27)(H,26,29)
• InChIKey: WPTRBRQGYGTORD-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 122354695) is N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccc(Nc2cc(N3CCCC3)cnn2)cc1)C1COc2ccccc2O1.

What is the InChIKey of N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is WPTRBRQGYGTORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c29-23(21-15-30-19-5-1-2-6-20(19)31-21)26-17-9-7-16(8-10-17)25-22-13-18(14-24-27-22)28-11-3-4-12-28/h1-2,5-10,13-14,21H,3-4,11-12,15H2,(H,25,27)(H,26,29).

What are the key properties of N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 122354695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).