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

C31H34FN7O3 — CID 118158288

IUPAC4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C31H34FN7O3/c1-31(2,19-29(40)41)30(42)37-16-14-36(15-17-37)27-10-4-8-23(34-27)25-20-33-26-11-12-28(35-39(25)26)38-13-5-9-24(38)21-6-3-7-22(32)18-21/h3-4,6-8,10-12,18,20,24H,5,9,13-17,19H2,1-2H3,(H,40,41)/t24-/m1/s1
InChIKeyHAYNOSRXVNNGBN-XMMPIXPASA-N
MW571.66 g/mol
LogP4.42
Rot. Bonds7

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

4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutanoic acid (PubChem CID 118158288) has the molecular formula C31H34FN7O3 and a molecular weight of 571.66 g/mol. Its IUPAC name is 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutanoic acid
PubChem CID118158288
Molecular FormulaC31H34FN7O3
Molecular Weight571.66 g/mol
Exact Mass571.27
IUPAC Name4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C31H34FN7O3/c1-31(2,19-29(40)41)30(42)37-16-14-36(15-17-37)27-10-4-8-23(34-27)25-20-33-26-11-12-28(35-39(25)26)38-13-5-9-24(38)21-6-3-7-22(32)18-21/h3-4,6-8,10-12,18,20,24H,5,9,13-17,19H2,1-2H3,(H,40,41)/t24-/m1/s1
InChIKeyHAYNOSRXVNNGBN-XMMPIXPASA-N
XLogP4.42
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

6-[(2r)-2-(3-Fluorophenyl)pyrrolidin-1-Yl]-3-(Pyridin-2-Yl)imidazo[1,2-B]pyridazine
CID 122179546
2-(4-Fluorophenyl)-3-pyridin-4-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)imidazo[1,2-b]pyridazine
CID 68518789
2-[4-[4-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
CID 122179547
(R)-3-cyclobutyl-2-((3S,4S)-3-(3-fluorophenyl)-4-((4-(imidazo[1,2-b]pyridazin-3-yl)piperidin-1-yl)methyl)pyrrolidin-1-yl)propanoic acid
CID 44565791
1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-ol
CID 58335664
N-(6-(4-(4-Fluorophenyl)-1-propyl-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)pivalamide
CID 90240355
N-(6-(7-Acetyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 90240937
N-(tert-Butyl)-3-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-2-(4-fluorophenyl)-5,6-dihydroimidazo[1,2-a]pyrazine-7(8H)-carboxamide
CID 90240961
Methyl 3-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-2-(4-fluorophenyl)-5,6-dihydroimidazo[1,2-a]pyrazine-7(8H)-carboxylate
CID 90241174
N-(6-(4-(4-fluorophenyl)-1-(2-(pyridin-3-yl)ethyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)pivalamide
CID 118538628
N-(6-(2-(4-Fluorophenyl)-5,6,7,8-tetrahydroimidazo [1,2-a]pyridin-3-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538678
isobutyl 4-(5-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-4-(4-fluorophenyl)-1H-imidazol-1-yl)piperidine-1-carboxylate
CID 118538782

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutanoic acid (CID 118158288) is 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)O)C(=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.
What is the InChIKey of 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutanoic acid?
The InChIKey is HAYNOSRXVNNGBN-XMMPIXPASA-N. The full InChI is InChI=1S/C31H34FN7O3/c1-31(2,19-29(40)41)30(42)37-16-14-36(15-17-37)27-10-4-8-23(34-27)25-20-33-26-11-12-28(35-39(25)26)38-13-5-9-24(38)21-6-3-7-22(32)18-21/h3-4,6-8,10-12,18,20,24H,5,9,13-17,19H2,1-2H3,(H,40,41)/t24-/m1/s1.
What are the key properties of 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutanoic acid?
4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutanoic acid has a molecular weight of 571.66 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 118158288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).