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

C25H25Cl2FN6O3 — CID 56960228

IUPAC6-amino-N-[4-(1,4-diazepane-1-carbonyl)phenyl]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide
SMILESC[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCCNCC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(32-33-23(20)29)24(35)31-16-5-3-15(4-6-16)25(36)34-11-2-9-30-10-12-34/h3-8,13-14,30H,2,9-12H2,1H3,(H2,29,33)(H,31,35)/t14-/m1/s1
InChIKeyHEUAZMKBGLOWPW-CQSZACIVSA-N
MW547.42 g/mol
LogP4.33
Rot. Bonds6

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

6-amino-N-[4-(1,4-diazepane-1-carbonyl)phenyl]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide (PubChem CID 56960228) has the molecular formula C25H25Cl2FN6O3 and a molecular weight of 547.42 g/mol. Its IUPAC name is 6-amino-N-[4-(1,4-diazepane-1-carbonyl)phenyl]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-amino-N-[4-(1,4-diazepane-1-carbonyl)phenyl]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide
PubChem CID56960228
Molecular FormulaC25H25Cl2FN6O3
Molecular Weight547.42 g/mol
Exact Mass546.13
IUPAC Name6-amino-N-[4-(1,4-diazepane-1-carbonyl)phenyl]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide
SMILESC[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCCNCC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(32-33-23(20)29)24(35)31-16-5-3-15(4-6-16)25(36)34-11-2-9-30-10-12-34/h3-8,13-14,30H,2,9-12H2,1H3,(H2,29,33)(H,31,35)/t14-/m1/s1
InChIKeyHEUAZMKBGLOWPW-CQSZACIVSA-N
XLogP4.33
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.42
LogP ≤ 54.33
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-N-[4-(1,4-diazepane-1-carbonyl)phenyl]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide?
The IUPAC name of 6-amino-N-[4-(1,4-diazepane-1-carbonyl)phenyl]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide (CID 56960228) is 6-amino-N-[4-(1,4-diazepane-1-carbonyl)phenyl]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide.
What is the SMILES notation for 6-amino-N-[4-(1,4-diazepane-1-carbonyl)phenyl]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide?
The canonical SMILES for 6-amino-N-[4-(1,4-diazepane-1-carbonyl)phenyl]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide is C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCCNCC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 6-amino-N-[4-(1,4-diazepane-1-carbonyl)phenyl]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide?
The InChIKey is HEUAZMKBGLOWPW-CQSZACIVSA-N. The full InChI is InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(32-33-23(20)29)24(35)31-16-5-3-15(4-6-16)25(36)34-11-2-9-30-10-12-34/h3-8,13-14,30H,2,9-12H2,1H3,(H2,29,33)(H,31,35)/t14-/m1/s1.
What are the key properties of 6-amino-N-[4-(1,4-diazepane-1-carbonyl)phenyl]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide?
6-amino-N-[4-(1,4-diazepane-1-carbonyl)phenyl]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide has a molecular weight of 547.42 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[4-(1,4-diazepane-1-carbonyl)phenyl]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxamide is sourced from PubChem (CID 56960228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).