4-N-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine

C23H23ClFN7 — CID 66549304

IUPAC4-N-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccc3ncc(-c4ccc(Nc5ncc(Cl)cc5F)cc4)n3n2)CC1
InChIInChI=1S/C23H23ClFN7/c24-15-11-19(25)23(28-12-15)30-18-5-1-14(2-6-18)20-13-27-22-10-9-21(31-32(20)22)29-17-7-3-16(26)4-8-17/h1-2,5-6,9-13,16-17H,3-4,7-8,26H2,(H,28,30)(H,29,31)
InChIKeyWLOKKRDRIJBKJW-UHFFFAOYSA-N
MW451.94 g/mol
LogP5.01
Rot. Bonds5

About 4-N-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine

4-N-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (PubChem CID 66549304) has the molecular formula C23H23ClFN7 and a molecular weight of 451.94 g/mol. Its IUPAC name is 4-N-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
PubChem CID66549304
Molecular FormulaC23H23ClFN7
Molecular Weight451.94 g/mol
Exact Mass451.17
IUPAC Name4-N-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccc3ncc(-c4ccc(Nc5ncc(Cl)cc5F)cc4)n3n2)CC1
InChIInChI=1S/C23H23ClFN7/c24-15-11-19(25)23(28-12-15)30-18-5-1-14(2-6-18)20-13-27-22-10-9-21(31-32(20)22)29-17-7-3-16(26)4-8-17/h1-2,5-6,9-13,16-17H,3-4,7-8,26H2,(H,28,30)(H,29,31)
InChIKeyWLOKKRDRIJBKJW-UHFFFAOYSA-N
XLogP5.01
TPSA93.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.94
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (CID 66549304) is 4-N-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2ccc3ncc(-c4ccc(Nc5ncc(Cl)cc5F)cc4)n3n2)CC1.
What is the InChIKey of 4-N-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The InChIKey is WLOKKRDRIJBKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7/c24-15-11-19(25)23(28-12-15)30-18-5-1-14(2-6-18)20-13-27-22-10-9-21(31-32(20)22)29-17-7-3-16(26)4-8-17/h1-2,5-6,9-13,16-17H,3-4,7-8,26H2,(H,28,30)(H,29,31).
What are the key properties of 4-N-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
4-N-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine has a molecular weight of 451.94 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[4-[(5-chloro-3-fluoro-2-pyridinyl)amino]phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 66549304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).