benzyl (2S)-4-[6-(4-fluorophenyl)-7-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate

C27H26FN5O3 — CID 122646570

IUPACbenzyl (2S)-4-[6-(4-fluorophenyl)-7-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc2nc(C(=O)N3CCN(C(=O)OCc4ccccc4)[C@@H](C)C3)cn2nc1-c1ccc(F)cc1
InChIInChI=1S/C27H26FN5O3/c1-18-14-24-29-23(16-33(24)30-25(18)21-8-10-22(28)11-9-21)26(34)31-12-13-32(19(2)15-31)27(35)36-17-20-6-4-3-5-7-20/h3-11,14,16,19H,12-13,15,17H2,1-2H3/t19-/m0/s1
InChIKeyDTSAAUWVGDCBFQ-IBGZPJMESA-N
MW487.54 g/mol
LogP4.33
Rot. Bonds4

About benzyl (2S)-4-[6-(4-fluorophenyl)-7-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate

benzyl (2S)-4-[6-(4-fluorophenyl)-7-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 122646570) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is benzyl (2S)-4-[6-(4-fluorophenyl)-7-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-[6-(4-fluorophenyl)-7-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
PubChem CID122646570
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Namebenzyl (2S)-4-[6-(4-fluorophenyl)-7-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc2nc(C(=O)N3CCN(C(=O)OCc4ccccc4)[C@@H](C)C3)cn2nc1-c1ccc(F)cc1
InChIInChI=1S/C27H26FN5O3/c1-18-14-24-29-23(16-33(24)30-25(18)21-8-10-22(28)11-9-21)26(34)31-12-13-32(19(2)15-31)27(35)36-17-20-6-4-3-5-7-20/h3-11,14,16,19H,12-13,15,17H2,1-2H3/t19-/m0/s1
InChIKeyDTSAAUWVGDCBFQ-IBGZPJMESA-N
XLogP4.33
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[6-(4-fluorophenyl)-7-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-[6-(4-fluorophenyl)-7-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate (CID 122646570) is benzyl (2S)-4-[6-(4-fluorophenyl)-7-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-[6-(4-fluorophenyl)-7-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-[6-(4-fluorophenyl)-7-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate is Cc1cc2nc(C(=O)N3CCN(C(=O)OCc4ccccc4)[C@@H](C)C3)cn2nc1-c1ccc(F)cc1.
What is the InChIKey of benzyl (2S)-4-[6-(4-fluorophenyl)-7-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is DTSAAUWVGDCBFQ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-18-14-24-29-23(16-33(24)30-25(18)21-8-10-22(28)11-9-21)26(34)31-12-13-32(19(2)15-31)27(35)36-17-20-6-4-3-5-7-20/h3-11,14,16,19H,12-13,15,17H2,1-2H3/t19-/m0/s1.
What are the key properties of benzyl (2S)-4-[6-(4-fluorophenyl)-7-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
benzyl (2S)-4-[6-(4-fluorophenyl)-7-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 487.54 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[6-(4-fluorophenyl)-7-methylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 122646570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).