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

C26H27Cl2FN6O3 — CID 56960227

IUPAC6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pyridazine-3-carboxamide
SMILESC[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H27Cl2FN6O3/c1-15(22-18(27)8-9-19(29)23(22)28)38-21-14-20(32-33-24(21)30)25(36)31-17-6-4-16(5-7-17)26(37)35-11-3-10-34(2)12-13-35/h4-9,14-15H,3,10-13H2,1-2H3,(H2,30,33)(H,31,36)/t15-/m1/s1
InChIKeyLTUYVIRAPJXUAH-OAHLLOKOSA-N
MW561.45 g/mol
LogP4.67
Rot. Bonds6

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

6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pyridazine-3-carboxamide (PubChem CID 56960227) 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-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pyridazine-3-carboxamide
PubChem CID56960227
Molecular FormulaC26H27Cl2FN6O3
Molecular Weight561.45 g/mol
Exact Mass560.15
IUPAC Name6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pyridazine-3-carboxamide
SMILESC[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H27Cl2FN6O3/c1-15(22-18(27)8-9-19(29)23(22)28)38-21-14-20(32-33-24(21)30)25(36)31-17-6-4-16(5-7-17)26(37)35-11-3-10-34(2)12-13-35/h4-9,14-15H,3,10-13H2,1-2H3,(H2,30,33)(H,31,36)/t15-/m1/s1
InChIKeyLTUYVIRAPJXUAH-OAHLLOKOSA-N
XLogP4.67
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.45
LogP ≤ 54.67
H-Bond Donors ≤ 52
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-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pyridazine-3-carboxamide (CID 56960227) is 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methyl-1,4-diazepane-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-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pyridazine-3-carboxamide is C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCCN(C)CC3)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-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is LTUYVIRAPJXUAH-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27Cl2FN6O3/c1-15(22-18(27)8-9-19(29)23(22)28)38-21-14-20(32-33-24(21)30)25(36)31-17-6-4-16(5-7-17)26(37)35-11-3-10-34(2)12-13-35/h4-9,14-15H,3,10-13H2,1-2H3,(H2,30,33)(H,31,36)/t15-/m1/s1.
What are the key properties of 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pyridazine-3-carboxamide?
6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 561.45 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 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-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 56960227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).