(1S)-1-[6-[3-[[[(1S)-1-[6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]methyl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethanamine

C29H25ClF2N8 — CID 138602632

IUPAC(1S)-1-[6-[3-[[[(1S)-1-[6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]methyl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethanamine
SMILESC[C@H](N)c1cc2nccn2nc1-c1cc(F)cc(CN[C@@H](C)c2cc3nccn3nc2-c2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C29H25ClF2N8/c1-16(33)24-13-26-34-3-5-39(26)37-28(24)19-7-18(8-22(31)10-19)15-36-17(2)25-14-27-35-4-6-40(27)38-29(25)20-9-21(30)12-23(32)11-20/h3-14,16-17,36H,15,33H2,1-2H3/t16-,17-/m0/s1
InChIKeyBYJNSAXLLUXZGJ-IRXDYDNUSA-N
MW559.02 g/mol
LogP5.91
Rot. Bonds7

About (1S)-1-[6-[3-[[[(1S)-1-[6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]methyl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethanamine

(1S)-1-[6-[3-[[[(1S)-1-[6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]methyl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethanamine (PubChem CID 138602632) has the molecular formula C29H25ClF2N8 and a molecular weight of 559.02 g/mol. Its IUPAC name is (1S)-1-[6-[3-[[[(1S)-1-[6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]methyl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[6-[3-[[[(1S)-1-[6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]methyl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethanamine
PubChem CID138602632
Molecular FormulaC29H25ClF2N8
Molecular Weight559.02 g/mol
Exact Mass558.19
IUPAC Name(1S)-1-[6-[3-[[[(1S)-1-[6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]methyl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethanamine
SMILESC[C@H](N)c1cc2nccn2nc1-c1cc(F)cc(CN[C@@H](C)c2cc3nccn3nc2-c2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C29H25ClF2N8/c1-16(33)24-13-26-34-3-5-39(26)37-28(24)19-7-18(8-22(31)10-19)15-36-17(2)25-14-27-35-4-6-40(27)38-29(25)20-9-21(30)12-23(32)11-20/h3-14,16-17,36H,15,33H2,1-2H3/t16-,17-/m0/s1
InChIKeyBYJNSAXLLUXZGJ-IRXDYDNUSA-N
XLogP5.91
TPSA98.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.02
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[6-[3-[[[(1S)-1-[6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]methyl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[3-[[[(1S)-1-[6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]methyl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethanamine?
The IUPAC name of (1S)-1-[6-[3-[[[(1S)-1-[6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]methyl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethanamine (CID 138602632) is (1S)-1-[6-[3-[[[(1S)-1-[6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]methyl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethanamine.
What is the SMILES notation for (1S)-1-[6-[3-[[[(1S)-1-[6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]methyl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethanamine?
The canonical SMILES for (1S)-1-[6-[3-[[[(1S)-1-[6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]methyl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethanamine is C[C@H](N)c1cc2nccn2nc1-c1cc(F)cc(CN[C@@H](C)c2cc3nccn3nc2-c2cc(F)cc(Cl)c2)c1.
What is the InChIKey of (1S)-1-[6-[3-[[[(1S)-1-[6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]methyl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethanamine?
The InChIKey is BYJNSAXLLUXZGJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C29H25ClF2N8/c1-16(33)24-13-26-34-3-5-39(26)37-28(24)19-7-18(8-22(31)10-19)15-36-17(2)25-14-27-35-4-6-40(27)38-29(25)20-9-21(30)12-23(32)11-20/h3-14,16-17,36H,15,33H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (1S)-1-[6-[3-[[[(1S)-1-[6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]methyl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethanamine?
(1S)-1-[6-[3-[[[(1S)-1-[6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]methyl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethanamine has a molecular weight of 559.02 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[3-[[[(1S)-1-[6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]methyl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethanamine is sourced from PubChem (CID 138602632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).