N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(7-isocyanoimidazo[1,2-b]pyridazin-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide

C33H32FN7O2 — CID 161346948

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(7-isocyanoimidazo[1,2-b]pyridazin-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILES[C-]#[N+]c1cnn2c(-c3cccc(N(CC45CCC(c6nc(C7CC7)no6)(CC4)CC5)C(=O)C45CC(F)(C4)C5)c3)cnc2c1
InChIInChI=1S/C33H32FN7O2/c1-35-23-14-26-36-16-25(41(26)37-15-23)22-3-2-4-24(13-22)40(29(42)32-17-33(34,18-32)19-32)20-30-7-10-31(11-8-30,12-9-30)28-38-27(39-43-28)21-5-6-21/h2-4,13-16,21H,5-12,17-20H2
InChIKeyVNKWJEGCFGRKRK-UHFFFAOYSA-N
MW577.66 g/mol
LogP6.72
Rot. Bonds7

About N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(7-isocyanoimidazo[1,2-b]pyridazin-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(7-isocyanoimidazo[1,2-b]pyridazin-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 161346948) has the molecular formula C33H32FN7O2 and a molecular weight of 577.66 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(7-isocyanoimidazo[1,2-b]pyridazin-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(7-isocyanoimidazo[1,2-b]pyridazin-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID161346948
Molecular FormulaC33H32FN7O2
Molecular Weight577.66 g/mol
Exact Mass577.26
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(7-isocyanoimidazo[1,2-b]pyridazin-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILES[C-]#[N+]c1cnn2c(-c3cccc(N(CC45CCC(c6nc(C7CC7)no6)(CC4)CC5)C(=O)C45CC(F)(C4)C5)c3)cnc2c1
InChIInChI=1S/C33H32FN7O2/c1-35-23-14-26-36-16-25(41(26)37-15-23)22-3-2-4-24(13-22)40(29(42)32-17-33(34,18-32)19-32)20-30-7-10-31(11-8-30,12-9-30)28-38-27(39-43-28)21-5-6-21/h2-4,13-16,21H,5-12,17-20H2
InChIKeyVNKWJEGCFGRKRK-UHFFFAOYSA-N
XLogP6.72
TPSA93.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(7-isocyanoimidazo[1,2-b]pyridazin-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(7-isocyanoimidazo[1,2-b]pyridazin-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(7-isocyanoimidazo[1,2-b]pyridazin-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 161346948) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(7-isocyanoimidazo[1,2-b]pyridazin-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(7-isocyanoimidazo[1,2-b]pyridazin-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(7-isocyanoimidazo[1,2-b]pyridazin-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide is [C-]#[N+]c1cnn2c(-c3cccc(N(CC45CCC(c6nc(C7CC7)no6)(CC4)CC5)C(=O)C45CC(F)(C4)C5)c3)cnc2c1.
What is the InChIKey of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(7-isocyanoimidazo[1,2-b]pyridazin-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is VNKWJEGCFGRKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O2/c1-35-23-14-26-36-16-25(41(26)37-15-23)22-3-2-4-24(13-22)40(29(42)32-17-33(34,18-32)19-32)20-30-7-10-31(11-8-30,12-9-30)28-38-27(39-43-28)21-5-6-21/h2-4,13-16,21H,5-12,17-20H2.
What are the key properties of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(7-isocyanoimidazo[1,2-b]pyridazin-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide?
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(7-isocyanoimidazo[1,2-b]pyridazin-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 577.66 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(7-isocyanoimidazo[1,2-b]pyridazin-3-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 161346948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).