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

C26H22FN7O2S — CID 58335584

IUPAC6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine
SMILESCS(=O)(=O)c1nccc(-c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)n1
InChIInChI=1S/C26H22FN7O2S/c1-37(35,36)26-28-13-12-20(31-26)19-7-3-8-21(30-19)23-16-29-24-10-11-25(32-34(23)24)33-14-4-9-22(33)17-5-2-6-18(27)15-17/h2-3,5-8,10-13,15-16,22H,4,9,14H2,1H3/t22-/m1/s1
InChIKeyLECQZMGFGAGPGN-JOCHJYFZSA-N
MW515.57 g/mol
LogP4.13
Rot. Bonds5

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

6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine (PubChem CID 58335584) has the molecular formula C26H22FN7O2S and a molecular weight of 515.57 g/mol. Its IUPAC name is 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine
PubChem CID58335584
Molecular FormulaC26H22FN7O2S
Molecular Weight515.57 g/mol
Exact Mass515.15
IUPAC Name6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine
SMILESCS(=O)(=O)c1nccc(-c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)n1
InChIInChI=1S/C26H22FN7O2S/c1-37(35,36)26-28-13-12-20(31-26)19-7-3-8-21(30-19)23-16-29-24-10-11-25(32-34(23)24)33-14-4-9-22(33)17-5-2-6-18(27)15-17/h2-3,5-8,10-13,15-16,22H,4,9,14H2,1H3/t22-/m1/s1
InChIKeyLECQZMGFGAGPGN-JOCHJYFZSA-N
XLogP4.13
TPSA106.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine?
The IUPAC name of 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine (CID 58335584) is 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine is CS(=O)(=O)c1nccc(-c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)n1.
What is the InChIKey of 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine?
The InChIKey is LECQZMGFGAGPGN-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H22FN7O2S/c1-37(35,36)26-28-13-12-20(31-26)19-7-3-8-21(30-19)23-16-29-24-10-11-25(32-34(23)24)33-14-4-9-22(33)17-5-2-6-18(27)15-17/h2-3,5-8,10-13,15-16,22H,4,9,14H2,1H3/t22-/m1/s1.
What are the key properties of 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine?
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine has a molecular weight of 515.57 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 58335584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).