4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-N-methyl-8-phenyl-1,4-diazocane-1-carboxamide

C29H32F2N6O2 — CID 58295193

IUPAC4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-N-methyl-8-phenyl-1,4-diazocane-1-carboxamide
SMILESCNC(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCCC1c1ccccc1
InChIInChI=1S/C29H32F2N6O2/c1-32-29(39)37-16-15-35(14-6-9-26(37)20-7-3-2-4-8-20)28(38)24-19-36(27-10-5-13-33-34-27)18-23(24)22-12-11-21(30)17-25(22)31/h2-5,7-8,10-13,17,23-24,26H,6,9,14-16,18-19H2,1H3,(H,32,39)/t23-,24+,26?/m0/s1
InChIKeyISBOVUCXJUPXFU-GPTJOGTASA-N
MW534.61 g/mol
LogP3.98
Rot. Bonds4

About 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-N-methyl-8-phenyl-1,4-diazocane-1-carboxamide

4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-N-methyl-8-phenyl-1,4-diazocane-1-carboxamide (PubChem CID 58295193) has the molecular formula C29H32F2N6O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-N-methyl-8-phenyl-1,4-diazocane-1-carboxamide.

Molecular Properties

Compound Name4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-N-methyl-8-phenyl-1,4-diazocane-1-carboxamide
PubChem CID58295193
Molecular FormulaC29H32F2N6O2
Molecular Weight534.61 g/mol
Exact Mass534.26
IUPAC Name4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-N-methyl-8-phenyl-1,4-diazocane-1-carboxamide
SMILESCNC(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCCC1c1ccccc1
InChIInChI=1S/C29H32F2N6O2/c1-32-29(39)37-16-15-35(14-6-9-26(37)20-7-3-2-4-8-20)28(38)24-19-36(27-10-5-13-33-34-27)18-23(24)22-12-11-21(30)17-25(22)31/h2-5,7-8,10-13,17,23-24,26H,6,9,14-16,18-19H2,1H3,(H,32,39)/t23-,24+,26?/m0/s1
InChIKeyISBOVUCXJUPXFU-GPTJOGTASA-N
XLogP3.98
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-N-methyl-8-phenyl-1,4-diazocane-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 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-N-methyl-8-phenyl-1,4-diazocane-1-carboxamide?
The IUPAC name of 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-N-methyl-8-phenyl-1,4-diazocane-1-carboxamide (CID 58295193) is 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-N-methyl-8-phenyl-1,4-diazocane-1-carboxamide.
What is the SMILES notation for 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-N-methyl-8-phenyl-1,4-diazocane-1-carboxamide?
The canonical SMILES for 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-N-methyl-8-phenyl-1,4-diazocane-1-carboxamide is CNC(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCCC1c1ccccc1.
What is the InChIKey of 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-N-methyl-8-phenyl-1,4-diazocane-1-carboxamide?
The InChIKey is ISBOVUCXJUPXFU-GPTJOGTASA-N. The full InChI is InChI=1S/C29H32F2N6O2/c1-32-29(39)37-16-15-35(14-6-9-26(37)20-7-3-2-4-8-20)28(38)24-19-36(27-10-5-13-33-34-27)18-23(24)22-12-11-21(30)17-25(22)31/h2-5,7-8,10-13,17,23-24,26H,6,9,14-16,18-19H2,1H3,(H,32,39)/t23-,24+,26?/m0/s1.
What are the key properties of 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-N-methyl-8-phenyl-1,4-diazocane-1-carboxamide?
4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-N-methyl-8-phenyl-1,4-diazocane-1-carboxamide has a molecular weight of 534.61 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-N-methyl-8-phenyl-1,4-diazocane-1-carboxamide is sourced from PubChem (CID 58295193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).