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

C30H32FN7O3 — CID 118158287

IUPAC4-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-4-oxobutanoic acid
SMILESC[C@@H]1CN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CCN1C(=O)CCC(=O)O
InChIInChI=1S/C30H32FN7O3/c1-20-19-35(15-16-36(20)29(39)12-13-30(40)41)27-9-3-7-23(33-27)25-18-32-26-10-11-28(34-38(25)26)37-14-4-8-24(37)21-5-2-6-22(31)17-21/h2-3,5-7,9-11,17-18,20,24H,4,8,12-16,19H2,1H3,(H,40,41)/t20-,24-/m1/s1
InChIKeyQYDASCMHNBZKTD-HYBUGGRVSA-N
MW557.63 g/mol
LogP4.17
Rot. Bonds7

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

4-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-4-oxobutanoic acid (PubChem CID 118158287) has the molecular formula C30H32FN7O3 and a molecular weight of 557.63 g/mol. Its IUPAC name is 4-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-4-oxobutanoic acid
PubChem CID118158287
Molecular FormulaC30H32FN7O3
Molecular Weight557.63 g/mol
Exact Mass557.26
IUPAC Name4-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-4-oxobutanoic acid
SMILESC[C@@H]1CN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CCN1C(=O)CCC(=O)O
InChIInChI=1S/C30H32FN7O3/c1-20-19-35(15-16-36(20)29(39)12-13-30(40)41)27-9-3-7-23(33-27)25-18-32-26-10-11-28(34-38(25)26)37-14-4-8-24(37)21-5-2-6-22(31)17-21/h2-3,5-7,9-11,17-18,20,24H,4,8,12-16,19H2,1H3,(H,40,41)/t20-,24-/m1/s1
InChIKeyQYDASCMHNBZKTD-HYBUGGRVSA-N
XLogP4.17
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-4-oxobutanoic acid (CID 118158287) is 4-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-4-oxobutanoic acid is C[C@@H]1CN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CCN1C(=O)CCC(=O)O.
What is the InChIKey of 4-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is QYDASCMHNBZKTD-HYBUGGRVSA-N. The full InChI is InChI=1S/C30H32FN7O3/c1-20-19-35(15-16-36(20)29(39)12-13-30(40)41)27-9-3-7-23(33-27)25-18-32-26-10-11-28(34-38(25)26)37-14-4-8-24(37)21-5-2-6-22(31)17-21/h2-3,5-7,9-11,17-18,20,24H,4,8,12-16,19H2,1H3,(H,40,41)/t20-,24-/m1/s1.
What are the key properties of 4-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-4-oxobutanoic acid?
4-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 557.63 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-2-methylpiperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 118158287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).