N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide

C26H23FN8O2S — CID 58335557

IUPACN-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nccc(-c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)n1
InChIInChI=1S/C26H23FN8O2S/c1-38(36,37)33-26-28-13-12-20(31-26)19-7-3-8-21(30-19)23-16-29-24-10-11-25(32-35(23)24)34-14-4-9-22(34)17-5-2-6-18(27)15-17/h2-3,5-8,10-13,15-16,22H,4,9,14H2,1H3,(H,28,31,33)/t22-/m1/s1
InChIKeyFOSRBWVQQCUARP-JOCHJYFZSA-N
MW530.59 g/mol
LogP4.10
Rot. Bonds6

About N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 58335557) has the molecular formula C26H23FN8O2S and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID58335557
Molecular FormulaC26H23FN8O2S
Molecular Weight530.59 g/mol
Exact Mass530.16
IUPAC NameN-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nccc(-c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)n1
InChIInChI=1S/C26H23FN8O2S/c1-38(36,37)33-26-28-13-12-20(31-26)19-7-3-8-21(30-19)23-16-29-24-10-11-25(32-35(23)24)34-14-4-9-22(34)17-5-2-6-18(27)15-17/h2-3,5-8,10-13,15-16,22H,4,9,14H2,1H3,(H,28,31,33)/t22-/m1/s1
InChIKeyFOSRBWVQQCUARP-JOCHJYFZSA-N
XLogP4.10
TPSA118.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide (CID 58335557) is N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1nccc(-c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)n1.
What is the InChIKey of N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is FOSRBWVQQCUARP-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H23FN8O2S/c1-38(36,37)33-26-28-13-12-20(31-26)19-7-3-8-21(30-19)23-16-29-24-10-11-25(32-35(23)24)34-14-4-9-22(34)17-5-2-6-18(27)15-17/h2-3,5-8,10-13,15-16,22H,4,9,14H2,1H3,(H,28,31,33)/t22-/m1/s1.
What are the key properties of N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 530.59 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 58335557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).