N-[4-(3-fluorophenyl)-7-methyl-2-azabicyclo[4.1.0]hepta-2,4-dien-1-yl]-2-(6-pyridazin-4-yl-3-pyridinyl)acetamide

C24H20FN5O — CID 91154766

IUPACN-[4-(3-fluorophenyl)-7-methyl-2-azabicyclo[4.1.0]hepta-2,4-dien-1-yl]-2-(6-pyridazin-4-yl-3-pyridinyl)acetamide
SMILESCC1C2C=C(c3cccc(F)c3)C=NC12NC(=O)Cc1ccc(-c2ccnnc2)nc1
InChIInChI=1S/C24H20FN5O/c1-15-21-11-19(17-3-2-4-20(25)10-17)13-27-24(15,21)30-23(31)9-16-5-6-22(26-12-16)18-7-8-28-29-14-18/h2-8,10-15,21H,9H2,1H3,(H,30,31)
InChIKeyQRNLCHHBSWNJNI-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.47
Rot. Bonds5

About N-[4-(3-fluorophenyl)-7-methyl-2-azabicyclo[4.1.0]hepta-2,4-dien-1-yl]-2-(6-pyridazin-4-yl-3-pyridinyl)acetamide

N-[4-(3-fluorophenyl)-7-methyl-2-azabicyclo[4.1.0]hepta-2,4-dien-1-yl]-2-(6-pyridazin-4-yl-3-pyridinyl)acetamide (PubChem CID 91154766) has the molecular formula C24H20FN5O and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[4-(3-fluorophenyl)-7-methyl-2-azabicyclo[4.1.0]hepta-2,4-dien-1-yl]-2-(6-pyridazin-4-yl-3-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[4-(3-fluorophenyl)-7-methyl-2-azabicyclo[4.1.0]hepta-2,4-dien-1-yl]-2-(6-pyridazin-4-yl-3-pyridinyl)acetamide
PubChem CID91154766
Molecular FormulaC24H20FN5O
Molecular Weight413.46 g/mol
Exact Mass413.17
IUPAC NameN-[4-(3-fluorophenyl)-7-methyl-2-azabicyclo[4.1.0]hepta-2,4-dien-1-yl]-2-(6-pyridazin-4-yl-3-pyridinyl)acetamide
SMILESCC1C2C=C(c3cccc(F)c3)C=NC12NC(=O)Cc1ccc(-c2ccnnc2)nc1
InChIInChI=1S/C24H20FN5O/c1-15-21-11-19(17-3-2-4-20(25)10-17)13-27-24(15,21)30-23(31)9-16-5-6-22(26-12-16)18-7-8-28-29-14-18/h2-8,10-15,21H,9H2,1H3,(H,30,31)
InChIKeyQRNLCHHBSWNJNI-UHFFFAOYSA-N
XLogP3.47
TPSA80.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluorophenyl)-7-methyl-2-azabicyclo[4.1.0]hepta-2,4-dien-1-yl]-2-(6-pyridazin-4-yl-3-pyridinyl)acetamide?
The IUPAC name of N-[4-(3-fluorophenyl)-7-methyl-2-azabicyclo[4.1.0]hepta-2,4-dien-1-yl]-2-(6-pyridazin-4-yl-3-pyridinyl)acetamide (CID 91154766) is N-[4-(3-fluorophenyl)-7-methyl-2-azabicyclo[4.1.0]hepta-2,4-dien-1-yl]-2-(6-pyridazin-4-yl-3-pyridinyl)acetamide.
What is the SMILES notation for N-[4-(3-fluorophenyl)-7-methyl-2-azabicyclo[4.1.0]hepta-2,4-dien-1-yl]-2-(6-pyridazin-4-yl-3-pyridinyl)acetamide?
The canonical SMILES for N-[4-(3-fluorophenyl)-7-methyl-2-azabicyclo[4.1.0]hepta-2,4-dien-1-yl]-2-(6-pyridazin-4-yl-3-pyridinyl)acetamide is CC1C2C=C(c3cccc(F)c3)C=NC12NC(=O)Cc1ccc(-c2ccnnc2)nc1.
What is the InChIKey of N-[4-(3-fluorophenyl)-7-methyl-2-azabicyclo[4.1.0]hepta-2,4-dien-1-yl]-2-(6-pyridazin-4-yl-3-pyridinyl)acetamide?
The InChIKey is QRNLCHHBSWNJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O/c1-15-21-11-19(17-3-2-4-20(25)10-17)13-27-24(15,21)30-23(31)9-16-5-6-22(26-12-16)18-7-8-28-29-14-18/h2-8,10-15,21H,9H2,1H3,(H,30,31).
What are the key properties of N-[4-(3-fluorophenyl)-7-methyl-2-azabicyclo[4.1.0]hepta-2,4-dien-1-yl]-2-(6-pyridazin-4-yl-3-pyridinyl)acetamide?
N-[4-(3-fluorophenyl)-7-methyl-2-azabicyclo[4.1.0]hepta-2,4-dien-1-yl]-2-(6-pyridazin-4-yl-3-pyridinyl)acetamide has a molecular weight of 413.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluorophenyl)-7-methyl-2-azabicyclo[4.1.0]hepta-2,4-dien-1-yl]-2-(6-pyridazin-4-yl-3-pyridinyl)acetamide is sourced from PubChem (CID 91154766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).