5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide

C23H22FN7O2 — CID 155235325

IUPAC5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide
SMILESCN(C)C(=O)c1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)n(C)n1
InChIInChI=1S/C23H22FN7O2/c1-30(2)23(32)19-8-20(31(3)29-19)16-10-26-22(17-12-28-27-11-14(16)17)25-9-15-13-6-7-33-21(13)5-4-18(15)24/h4-5,8,10-12H,6-7,9H2,1-3H3,(H,25,26)
InChIKeyJPIXSQVOZXJSOE-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.81
Rot. Bonds5

About 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide

5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide (PubChem CID 155235325) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide
PubChem CID155235325
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide
SMILESCN(C)C(=O)c1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)n(C)n1
InChIInChI=1S/C23H22FN7O2/c1-30(2)23(32)19-8-20(31(3)29-19)16-10-26-22(17-12-28-27-11-14(16)17)25-9-15-13-6-7-33-21(13)5-4-18(15)24/h4-5,8,10-12H,6-7,9H2,1-3H3,(H,25,26)
InChIKeyJPIXSQVOZXJSOE-UHFFFAOYSA-N
XLogP2.81
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide?
The IUPAC name of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide (CID 155235325) is 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide?
The canonical SMILES for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide is CN(C)C(=O)c1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)n(C)n1.
What is the InChIKey of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide?
The InChIKey is JPIXSQVOZXJSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-30(2)23(32)19-8-20(31(3)29-19)16-10-26-22(17-12-28-27-11-14(16)17)25-9-15-13-6-7-33-21(13)5-4-18(15)24/h4-5,8,10-12H,6-7,9H2,1-3H3,(H,25,26).
What are the key properties of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide?
5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]pyrido[3,4-d]pyridazin-8-yl]-N,N,1-trimethylpyrazole-3-carboxamide is sourced from PubChem (CID 155235325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).