4-[(1-methoxy-3-phenylmethoxybutan-2-yl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide

C26H28N4O3 — CID 123180032

IUPAC4-[(1-methoxy-3-phenylmethoxybutan-2-yl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCOCC(Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12)C(C)OCc1ccccc1
InChIInChI=1S/C26H28N4O3/c1-18(33-16-19-9-5-3-6-10-19)23(17-32-2)29-25-22(26(27)31)14-28-30-15-21(13-24(25)30)20-11-7-4-8-12-20/h3-15,18,23,29H,16-17H2,1-2H3,(H2,27,31)
InChIKeyWSZGVKCYSILVQT-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.13
Rot. Bonds10

About 4-[(1-methoxy-3-phenylmethoxybutan-2-yl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide

4-[(1-methoxy-3-phenylmethoxybutan-2-yl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 123180032) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[(1-methoxy-3-phenylmethoxybutan-2-yl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[(1-methoxy-3-phenylmethoxybutan-2-yl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID123180032
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name4-[(1-methoxy-3-phenylmethoxybutan-2-yl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCOCC(Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12)C(C)OCc1ccccc1
InChIInChI=1S/C26H28N4O3/c1-18(33-16-19-9-5-3-6-10-19)23(17-32-2)29-25-22(26(27)31)14-28-30-15-21(13-24(25)30)20-11-7-4-8-12-20/h3-15,18,23,29H,16-17H2,1-2H3,(H2,27,31)
InChIKeyWSZGVKCYSILVQT-UHFFFAOYSA-N
XLogP4.13
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methoxy-3-phenylmethoxybutan-2-yl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[(1-methoxy-3-phenylmethoxybutan-2-yl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide (CID 123180032) is 4-[(1-methoxy-3-phenylmethoxybutan-2-yl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[(1-methoxy-3-phenylmethoxybutan-2-yl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[(1-methoxy-3-phenylmethoxybutan-2-yl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide is COCC(Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12)C(C)OCc1ccccc1.
What is the InChIKey of 4-[(1-methoxy-3-phenylmethoxybutan-2-yl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is WSZGVKCYSILVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-18(33-16-19-9-5-3-6-10-19)23(17-32-2)29-25-22(26(27)31)14-28-30-15-21(13-24(25)30)20-11-7-4-8-12-20/h3-15,18,23,29H,16-17H2,1-2H3,(H2,27,31).
What are the key properties of 4-[(1-methoxy-3-phenylmethoxybutan-2-yl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[(1-methoxy-3-phenylmethoxybutan-2-yl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methoxy-3-phenylmethoxybutan-2-yl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 123180032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).