[2-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate

C29H30FN7O3 — CID 67029225

IUPAC[2-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N[C@@H]1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1
InChIInChI=1S/C29H30FN7O3/c1-19(38)40-18-29(39)32-22-12-14-35(17-22)27-9-3-7-23(33-27)25-16-31-26-10-11-28(34-37(25)26)36-13-4-8-24(36)20-5-2-6-21(30)15-20/h2-3,5-7,9-11,15-16,22,24H,4,8,12-14,17-18H2,1H3,(H,32,39)/t22-,24-/m1/s1
InChIKeyWSTWIWUEGIZGBX-ISKFKSNPSA-N
MW543.60 g/mol
LogP3.53
Rot. Bonds7

About [2-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate

[2-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate (PubChem CID 67029225) has the molecular formula C29H30FN7O3 and a molecular weight of 543.60 g/mol. Its IUPAC name is [2-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate
PubChem CID67029225
Molecular FormulaC29H30FN7O3
Molecular Weight543.60 g/mol
Exact Mass543.24
IUPAC Name[2-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N[C@@H]1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1
InChIInChI=1S/C29H30FN7O3/c1-19(38)40-18-29(39)32-22-12-14-35(17-22)27-9-3-7-23(33-27)25-16-31-26-10-11-28(34-37(25)26)36-13-4-8-24(36)20-5-2-6-21(30)15-20/h2-3,5-7,9-11,15-16,22,24H,4,8,12-14,17-18H2,1H3,(H,32,39)/t22-,24-/m1/s1
InChIKeyWSTWIWUEGIZGBX-ISKFKSNPSA-N
XLogP3.53
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate (CID 67029225) is [2-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)N[C@@H]1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1.
What is the InChIKey of [2-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate?
The InChIKey is WSTWIWUEGIZGBX-ISKFKSNPSA-N. The full InChI is InChI=1S/C29H30FN7O3/c1-19(38)40-18-29(39)32-22-12-14-35(17-22)27-9-3-7-23(33-27)25-16-31-26-10-11-28(34-37(25)26)36-13-4-8-24(36)20-5-2-6-21(30)15-20/h2-3,5-7,9-11,15-16,22,24H,4,8,12-14,17-18H2,1H3,(H,32,39)/t22-,24-/m1/s1.
What are the key properties of [2-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate?
[2-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate has a molecular weight of 543.60 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 67029225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).