6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide

C26H27Cl2FN6O3 — CID 56960229

IUPAC6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide
SMILESC[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCNC(C)(C)C3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H27Cl2FN6O3/c1-14(21-17(27)8-9-18(29)22(21)28)38-20-12-19(33-34-23(20)30)24(36)32-16-6-4-15(5-7-16)25(37)35-11-10-31-26(2,3)13-35/h4-9,12,14,31H,10-11,13H2,1-3H3,(H2,30,34)(H,32,36)/t14-/m1/s1
InChIKeyDCKFRORDFKPFPR-CQSZACIVSA-N
MW561.45 g/mol
LogP4.72
Rot. Bonds6

About 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide

6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide (PubChem CID 56960229) has the molecular formula C26H27Cl2FN6O3 and a molecular weight of 561.45 g/mol. Its IUPAC name is 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide
PubChem CID56960229
Molecular FormulaC26H27Cl2FN6O3
Molecular Weight561.45 g/mol
Exact Mass560.15
IUPAC Name6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide
SMILESC[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCNC(C)(C)C3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H27Cl2FN6O3/c1-14(21-17(27)8-9-18(29)22(21)28)38-20-12-19(33-34-23(20)30)24(36)32-16-6-4-15(5-7-16)25(37)35-11-10-31-26(2,3)13-35/h4-9,12,14,31H,10-11,13H2,1-3H3,(H2,30,34)(H,32,36)/t14-/m1/s1
InChIKeyDCKFRORDFKPFPR-CQSZACIVSA-N
XLogP4.72
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.45
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide (CID 56960229) is 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide is C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCNC(C)(C)C3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is DCKFRORDFKPFPR-CQSZACIVSA-N. The full InChI is InChI=1S/C26H27Cl2FN6O3/c1-14(21-17(27)8-9-18(29)22(21)28)38-20-12-19(33-34-23(20)30)24(36)32-16-6-4-15(5-7-16)25(37)35-11-10-31-26(2,3)13-35/h4-9,12,14,31H,10-11,13H2,1-3H3,(H2,30,34)(H,32,36)/t14-/m1/s1.
What are the key properties of 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide?
6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 561.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 56960229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).