N-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide

C27H24FN7O2S — CID 58335552

IUPACN-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)cn1
InChIInChI=1S/C27H24FN7O2S/c1-38(36,37)33-25-11-10-19(16-29-25)21-7-3-8-22(31-21)24-17-30-26-12-13-27(32-35(24)26)34-14-4-9-23(34)18-5-2-6-20(28)15-18/h2-3,5-8,10-13,15-17,23H,4,9,14H2,1H3,(H,29,33)/t23-/m1/s1
InChIKeyTYFNLZJTBGEBGO-HSZRJFAPSA-N
MW529.60 g/mol
LogP4.71
Rot. Bonds6

About N-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide

N-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide (PubChem CID 58335552) has the molecular formula C27H24FN7O2S and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide
PubChem CID58335552
Molecular FormulaC27H24FN7O2S
Molecular Weight529.60 g/mol
Exact Mass529.17
IUPAC NameN-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)cn1
InChIInChI=1S/C27H24FN7O2S/c1-38(36,37)33-25-11-10-19(16-29-25)21-7-3-8-22(31-21)24-17-30-26-12-13-27(32-35(24)26)34-14-4-9-23(34)18-5-2-6-20(28)15-18/h2-3,5-8,10-13,15-17,23H,4,9,14H2,1H3,(H,29,33)/t23-/m1/s1
InChIKeyTYFNLZJTBGEBGO-HSZRJFAPSA-N
XLogP4.71
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide (CID 58335552) is N-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)cn1.
What is the InChIKey of N-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide?
The InChIKey is TYFNLZJTBGEBGO-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H24FN7O2S/c1-38(36,37)33-25-11-10-19(16-29-25)21-7-3-8-22(31-21)24-17-30-26-12-13-27(32-35(24)26)34-14-4-9-23(34)18-5-2-6-20(28)15-18/h2-3,5-8,10-13,15-17,23H,4,9,14H2,1H3,(H,29,33)/t23-/m1/s1.
What are the key properties of N-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide?
N-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 529.60 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 58335552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).