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

C30H32FN7O3 — CID 118158301

IUPAC(3S)-4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid
SMILESC[C@@H](CC(=O)O)C(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C30H32FN7O3/c1-20(17-29(39)40)30(41)36-15-13-35(14-16-36)27-9-3-7-23(33-27)25-19-32-26-10-11-28(34-38(25)26)37-12-4-8-24(37)21-5-2-6-22(31)18-21/h2-3,5-7,9-11,18-20,24H,4,8,12-17H2,1H3,(H,39,40)/t20-,24+/m0/s1
InChIKeyIQPMRIIJMUDMQL-GBXCKJPGSA-N
MW557.63 g/mol
LogP4.03
Rot. Bonds7

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

(3S)-4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid (PubChem CID 118158301) has the molecular formula C30H32FN7O3 and a molecular weight of 557.63 g/mol. Its IUPAC name is (3S)-4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid
PubChem CID118158301
Molecular FormulaC30H32FN7O3
Molecular Weight557.63 g/mol
Exact Mass557.26
IUPAC Name(3S)-4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid
SMILESC[C@@H](CC(=O)O)C(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C30H32FN7O3/c1-20(17-29(39)40)30(41)36-15-13-35(14-16-36)27-9-3-7-23(33-27)25-19-32-26-10-11-28(34-38(25)26)37-12-4-8-24(37)21-5-2-6-22(31)18-21/h2-3,5-7,9-11,18-20,24H,4,8,12-17H2,1H3,(H,39,40)/t20-,24+/m0/s1
InChIKeyIQPMRIIJMUDMQL-GBXCKJPGSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid (CID 118158301) is (3S)-4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid is C[C@@H](CC(=O)O)C(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.
What is the InChIKey of (3S)-4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid?
The InChIKey is IQPMRIIJMUDMQL-GBXCKJPGSA-N. The full InChI is InChI=1S/C30H32FN7O3/c1-20(17-29(39)40)30(41)36-15-13-35(14-16-36)27-9-3-7-23(33-27)25-19-32-26-10-11-28(34-38(25)26)37-12-4-8-24(37)21-5-2-6-22(31)18-21/h2-3,5-7,9-11,18-20,24H,4,8,12-17H2,1H3,(H,39,40)/t20-,24+/m0/s1.
What are the key properties of (3S)-4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid?
(3S)-4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid has a molecular weight of 557.63 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 118158301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).