3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine

C28H30FN7O2S — CID 58335740

IUPAC3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
SMILESO=S(=O)(C1CC1)N1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C28H30FN7O2S/c29-21-5-1-4-20(18-21)24-7-3-13-35(24)28-12-11-26-30-19-25(36(26)32-28)23-6-2-8-27(31-23)33-14-16-34(17-15-33)39(37,38)22-9-10-22/h1-2,4-6,8,11-12,18-19,22,24H,3,7,9-10,13-17H2
InChIKeyLPIWNLDAMBANRD-UHFFFAOYSA-N
MW547.66 g/mol
LogP3.89
Rot. Bonds6

About 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine

3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine (PubChem CID 58335740) has the molecular formula C28H30FN7O2S and a molecular weight of 547.66 g/mol. Its IUPAC name is 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
PubChem CID58335740
Molecular FormulaC28H30FN7O2S
Molecular Weight547.66 g/mol
Exact Mass547.22
IUPAC Name3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
SMILESO=S(=O)(C1CC1)N1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C28H30FN7O2S/c29-21-5-1-4-20(18-21)24-7-3-13-35(24)28-12-11-26-30-19-25(36(26)32-28)23-6-2-8-27(31-23)33-14-16-34(17-15-33)39(37,38)22-9-10-22/h1-2,4-6,8,11-12,18-19,22,24H,3,7,9-10,13-17H2
InChIKeyLPIWNLDAMBANRD-UHFFFAOYSA-N
XLogP3.89
TPSA86.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
The IUPAC name of 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine (CID 58335740) is 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine is O=S(=O)(C1CC1)N1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1.
What is the InChIKey of 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
The InChIKey is LPIWNLDAMBANRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2S/c29-21-5-1-4-20(18-21)24-7-3-13-35(24)28-12-11-26-30-19-25(36(26)32-28)23-6-2-8-27(31-23)33-14-16-34(17-15-33)39(37,38)22-9-10-22/h1-2,4-6,8,11-12,18-19,22,24H,3,7,9-10,13-17H2.
What are the key properties of 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine has a molecular weight of 547.66 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 58335740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).