N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide

C26H27Cl2FN6O3 — CID 123184420

IUPACN-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide
SMILESC[C@@H](Oc1cc(NC(=O)N2CCN(C(=O)c3ccccc3)CC2(C)C)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H27Cl2FN6O3/c1-15(21-17(27)9-10-18(29)22(21)28)38-19-13-20(32-33-23(19)30)31-25(37)35-12-11-34(14-26(35,2)3)24(36)16-7-5-4-6-8-16/h4-10,13,15H,11-12,14H2,1-3H3,(H2,30,33)(H,31,32,37)/t15-/m1/s1
InChIKeyIYWZLJSKSVIUGT-OAHLLOKOSA-N
MW561.45 g/mol
LogP5.41
Rot. Bonds5

About N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide

N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide (PubChem CID 123184420) has the molecular formula C26H27Cl2FN6O3 and a molecular weight of 561.45 g/mol. Its IUPAC name is N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide
PubChem CID123184420
Molecular FormulaC26H27Cl2FN6O3
Molecular Weight561.45 g/mol
Exact Mass560.15
IUPAC NameN-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide
SMILESC[C@@H](Oc1cc(NC(=O)N2CCN(C(=O)c3ccccc3)CC2(C)C)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H27Cl2FN6O3/c1-15(21-17(27)9-10-18(29)22(21)28)38-19-13-20(32-33-23(19)30)31-25(37)35-12-11-34(14-26(35,2)3)24(36)16-7-5-4-6-8-16/h4-10,13,15H,11-12,14H2,1-3H3,(H2,30,33)(H,31,32,37)/t15-/m1/s1
InChIKeyIYWZLJSKSVIUGT-OAHLLOKOSA-N
XLogP5.41
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.45
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-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-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide?
The IUPAC name of N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide (CID 123184420) is N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide?
The canonical SMILES for N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide is C[C@@H](Oc1cc(NC(=O)N2CCN(C(=O)c3ccccc3)CC2(C)C)nnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide?
The InChIKey is IYWZLJSKSVIUGT-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27Cl2FN6O3/c1-15(21-17(27)9-10-18(29)22(21)28)38-19-13-20(32-33-23(19)30)31-25(37)35-12-11-34(14-26(35,2)3)24(36)16-7-5-4-6-8-16/h4-10,13,15H,11-12,14H2,1-3H3,(H2,30,33)(H,31,32,37)/t15-/m1/s1.
What are the key properties of N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide?
N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide has a molecular weight of 561.45 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 123184420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).