1-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-2-hydroxyethanone

C28H30FN7O2 — CID 58335639

IUPAC1-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-2-hydroxyethanone
SMILESC[C@@H]1CN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CCN1C(=O)CO
InChIInChI=1S/C28H30FN7O2/c1-19-17-33(13-14-34(19)28(38)18-37)26-9-3-7-22(31-26)24-16-30-25-10-11-27(32-36(24)25)35-12-4-8-23(35)20-5-2-6-21(29)15-20/h2-3,5-7,9-11,15-16,19,23,37H,4,8,12-14,17-18H2,1H3/t19-,23-/m1/s1
InChIKeyRDEXNPBZYUILNF-AUSIDOKSSA-N
MW515.59 g/mol
LogP3.30
Rot. Bonds5

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

1-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-2-hydroxyethanone (PubChem CID 58335639) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 1-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-2-hydroxyethanone
PubChem CID58335639
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name1-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-2-hydroxyethanone
SMILESC[C@@H]1CN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CCN1C(=O)CO
InChIInChI=1S/C28H30FN7O2/c1-19-17-33(13-14-34(19)28(38)18-37)26-9-3-7-22(31-26)24-16-30-25-10-11-27(32-36(24)25)35-12-4-8-23(35)20-5-2-6-21(29)15-20/h2-3,5-7,9-11,15-16,19,23,37H,4,8,12-14,17-18H2,1H3/t19-,23-/m1/s1
InChIKeyRDEXNPBZYUILNF-AUSIDOKSSA-N
XLogP3.30
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-2-hydroxyethanone (CID 58335639) is 1-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-2-hydroxyethanone is C[C@@H]1CN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CCN1C(=O)CO.
What is the InChIKey of 1-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-2-hydroxyethanone?
The InChIKey is RDEXNPBZYUILNF-AUSIDOKSSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-19-17-33(13-14-34(19)28(38)18-37)26-9-3-7-22(31-26)24-16-30-25-10-11-27(32-36(24)25)35-12-4-8-23(35)20-5-2-6-21(29)15-20/h2-3,5-7,9-11,15-16,19,23,37H,4,8,12-14,17-18H2,1H3/t19-,23-/m1/s1.
What are the key properties of 1-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-2-hydroxyethanone?
1-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-2-hydroxyethanone has a molecular weight of 515.59 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 58335639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).