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

C25H26FN7O2S — CID 58335526

IUPACN-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1
InChIInChI=1S/C25H26FN7O2S/c1-36(34,35)30-19-15-31(16-19)24-9-3-7-20(28-24)22-14-27-23-10-11-25(29-33(22)23)32-12-4-8-21(32)17-5-2-6-18(26)13-17/h2-3,5-7,9-11,13-14,19,21,30H,4,8,12,15-16H2,1H3/t21-/m1/s1
InChIKeyTXLZCGNIDZAVDM-OAQYLSRUSA-N
MW507.60 g/mol
LogP3.01
Rot. Bonds6

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

N-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methanesulfonamide (PubChem CID 58335526) has the molecular formula C25H26FN7O2S and a molecular weight of 507.60 g/mol. Its IUPAC name is N-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methanesulfonamide
PubChem CID58335526
Molecular FormulaC25H26FN7O2S
Molecular Weight507.60 g/mol
Exact Mass507.19
IUPAC NameN-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1
InChIInChI=1S/C25H26FN7O2S/c1-36(34,35)30-19-15-31(16-19)24-9-3-7-20(28-24)22-14-27-23-10-11-25(29-33(22)23)32-12-4-8-21(32)17-5-2-6-18(26)13-17/h2-3,5-7,9-11,13-14,19,21,30H,4,8,12,15-16H2,1H3/t21-/m1/s1
InChIKeyTXLZCGNIDZAVDM-OAQYLSRUSA-N
XLogP3.01
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methanesulfonamide (CID 58335526) is N-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1.
What is the InChIKey of N-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methanesulfonamide?
The InChIKey is TXLZCGNIDZAVDM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26FN7O2S/c1-36(34,35)30-19-15-31(16-19)24-9-3-7-20(28-24)22-14-27-23-10-11-25(29-33(22)23)32-12-4-8-21(32)17-5-2-6-18(26)13-17/h2-3,5-7,9-11,13-14,19,21,30H,4,8,12,15-16H2,1H3/t21-/m1/s1.
What are the key properties of N-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methanesulfonamide?
N-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methanesulfonamide has a molecular weight of 507.60 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]methanesulfonamide is sourced from PubChem (CID 58335526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).