[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-2-oxoethyl] acetate

C30H29F4N7O3 — CID 58335856

IUPAC[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1C(F)(F)F
InChIInChI=1S/C30H29F4N7O3/c1-19(42)44-18-29(43)40-14-13-38(17-25(40)30(32,33)34)27-9-3-7-22(36-27)24-16-35-26-10-11-28(37-41(24)26)39-12-4-8-23(39)20-5-2-6-21(31)15-20/h2-3,5-7,9-11,15-16,23,25H,4,8,12-14,17-18H2,1H3/t23-,25?/m1/s1
InChIKeyIZUFCIMCUJHUIN-XQZUBTRRSA-N
MW611.60 g/mol
LogP4.41
Rot. Bonds6

About [2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-2-oxoethyl] acetate

[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-2-oxoethyl] acetate (PubChem CID 58335856) has the molecular formula C30H29F4N7O3 and a molecular weight of 611.60 g/mol. Its IUPAC name is [2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-2-oxoethyl] acetate
PubChem CID58335856
Molecular FormulaC30H29F4N7O3
Molecular Weight611.60 g/mol
Exact Mass611.23
IUPAC Name[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1C(F)(F)F
InChIInChI=1S/C30H29F4N7O3/c1-19(42)44-18-29(43)40-14-13-38(17-25(40)30(32,33)34)27-9-3-7-22(36-27)24-16-35-26-10-11-28(37-41(24)26)39-12-4-8-23(39)20-5-2-6-21(31)15-20/h2-3,5-7,9-11,15-16,23,25H,4,8,12-14,17-18H2,1H3/t23-,25?/m1/s1
InChIKeyIZUFCIMCUJHUIN-XQZUBTRRSA-N
XLogP4.41
TPSA96.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.60
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-2-oxoethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-2-oxoethyl] acetate (CID 58335856) is [2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1C(F)(F)F.
What is the InChIKey of [2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-2-oxoethyl] acetate?
The InChIKey is IZUFCIMCUJHUIN-XQZUBTRRSA-N. The full InChI is InChI=1S/C30H29F4N7O3/c1-19(42)44-18-29(43)40-14-13-38(17-25(40)30(32,33)34)27-9-3-7-22(36-27)24-16-35-26-10-11-28(37-41(24)26)39-12-4-8-23(39)20-5-2-6-21(31)15-20/h2-3,5-7,9-11,15-16,23,25H,4,8,12-14,17-18H2,1H3/t23-,25?/m1/s1.
What are the key properties of [2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-2-oxoethyl] acetate?
[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-2-oxoethyl] acetate has a molecular weight of 611.60 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-(trifluoromethyl)piperazin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 58335856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).