[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone

C27H30FN7O2 — CID 91667550

IUPAC[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)nc12
InChIInChI=1S/C27H30FN7O2/c1-26(2,3)19-14-21(17-6-8-18(28)9-7-17)32-35-15-22(30-23(19)35)25(37)34-13-12-33(16-27(34,4)5)24(36)20-10-11-29-31-20/h6-11,14-15H,12-13,16H2,1-5H3,(H,29,31)
InChIKeyDUTWPNVXOWFNEY-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.93
Rot. Bonds3

About [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone

[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 91667550) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID91667550
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)nc12
InChIInChI=1S/C27H30FN7O2/c1-26(2,3)19-14-21(17-6-8-18(28)9-7-17)32-35-15-22(30-23(19)35)25(37)34-13-12-33(16-27(34,4)5)24(36)20-10-11-29-31-20/h6-11,14-15H,12-13,16H2,1-5H3,(H,29,31)
InChIKeyDUTWPNVXOWFNEY-UHFFFAOYSA-N
XLogP3.93
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone (CID 91667550) is [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone is CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)c4ccn[nH]4)CC3(C)C)nc12.
What is the InChIKey of [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is DUTWPNVXOWFNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-26(2,3)19-14-21(17-6-8-18(28)9-7-17)32-35-15-22(30-23(19)35)25(37)34-13-12-33(16-27(34,4)5)24(36)20-10-11-29-31-20/h6-11,14-15H,12-13,16H2,1-5H3,(H,29,31).
What are the key properties of [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
[4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 503.58 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 91667550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).