benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;3-(2,5-dihydro-1H-pyrrol-3-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;hydrochloride

C67H75ClF2N12O4 — CID 157153540

IUPACbenzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;3-(2,5-dihydro-1H-pyrrol-3-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;hydrochloride
SMILESCC1CCN(C(=O)OCc2ccccc2)CC1.Cl.Fc1cccc([C@H]2CCCN2c2ccc3ncc(C4=CCNC4)n3n2)c1.O=C(OCc1ccccc1)N1CCC(N2CC=C(c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)C2)CC1
InChIInChI=1S/C33H35FN6O2.C20H20FN5.C14H19NO2.ClH/c34-27-9-4-8-25(20-27)29-10-5-16-39(29)32-12-11-31-35-21-30(40(31)36-32)26-13-17-38(22-26)28-14-18-37(19-15-28)33(41)42-23-24-6-2-1-3-7-24;21-16-4-1-3-14(11-16)17-5-2-10-25(17)20-7-6-19-23-13-18(26(19)24-20)15-8-9-22-12-15;1-12-7-9-15(10-8-12)14(16)17-11-13-5-3-2-4-6-13;/h1-4,6-9,11-13,20-21,28-29H,5,10,14-19,22-23H2;1,3-4,6-8,11,13,17,22H,2,5,9-10,12H2;2-6,12H,7-11H2,1H3;1H/t29-;17-;;/m11../s1
InChIKeyXWRYFRPFGIYQHY-YBUXXQMYSA-N
MW1185.87 g/mol
LogP12.38
Rot. Bonds11

About benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;3-(2,5-dihydro-1H-pyrrol-3-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;hydrochloride

benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;3-(2,5-dihydro-1H-pyrrol-3-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;hydrochloride (PubChem CID 157153540) has the molecular formula C67H75ClF2N12O4 and a molecular weight of 1185.87 g/mol. Its IUPAC name is benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;3-(2,5-dihydro-1H-pyrrol-3-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;hydrochloride.

Molecular Properties

Compound Namebenzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;3-(2,5-dihydro-1H-pyrrol-3-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;hydrochloride
PubChem CID157153540
Molecular FormulaC67H75ClF2N12O4
Molecular Weight1185.87 g/mol
Exact Mass1184.57
IUPAC Namebenzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;3-(2,5-dihydro-1H-pyrrol-3-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;hydrochloride
SMILESCC1CCN(C(=O)OCc2ccccc2)CC1.Cl.Fc1cccc([C@H]2CCCN2c2ccc3ncc(C4=CCNC4)n3n2)c1.O=C(OCc1ccccc1)N1CCC(N2CC=C(c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)C2)CC1
InChIInChI=1S/C33H35FN6O2.C20H20FN5.C14H19NO2.ClH/c34-27-9-4-8-25(20-27)29-10-5-16-39(29)32-12-11-31-35-21-30(40(31)36-32)26-13-17-38(22-26)28-14-18-37(19-15-28)33(41)42-23-24-6-2-1-3-7-24;21-16-4-1-3-14(11-16)17-5-2-10-25(17)20-7-6-19-23-13-18(26(19)24-20)15-8-9-22-12-15;1-12-7-9-15(10-8-12)14(16)17-11-13-5-3-2-4-6-13;/h1-4,6-9,11-13,20-21,28-29H,5,10,14-19,22-23H2;1,3-4,6-8,11,13,17,22H,2,5,9-10,12H2;2-6,12H,7-11H2,1H3;1H/t29-;17-;;/m11../s1
InChIKeyXWRYFRPFGIYQHY-YBUXXQMYSA-N
XLogP12.38
TPSA141.21 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.87
LogP ≤ 512.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;3-(2,5-dihydro-1H-pyrrol-3-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 58335700
Benzyl 2-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 68444934
1-[4-[6-[6-[2-(3-Fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 76765291
(R)-benzyl 4-(6-(1-(tert-butoxycarbonyl)piperidin-3-ylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl)piperazine-1-carboxylate
CID 86692682
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 90252372
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 90252375
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 90252379
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 90252409
N-[2-[[[4-[3-[[2-[[[4-[3-[[2-[[3-[[2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]methoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]oxolan-2-yl]methylamino]-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]oxolan-2-yl]methylamino]-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
CID 91050275
methyl N-[3-amino-1-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 123201232
methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 123484142
methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 123732688

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;3-(2,5-dihydro-1H-pyrrol-3-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;hydrochloride?
The IUPAC name of benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;3-(2,5-dihydro-1H-pyrrol-3-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;hydrochloride (CID 157153540) is benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;3-(2,5-dihydro-1H-pyrrol-3-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;hydrochloride.
What is the SMILES notation for benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;3-(2,5-dihydro-1H-pyrrol-3-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;hydrochloride?
The canonical SMILES for benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;3-(2,5-dihydro-1H-pyrrol-3-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;hydrochloride is CC1CCN(C(=O)OCc2ccccc2)CC1.Cl.Fc1cccc([C@H]2CCCN2c2ccc3ncc(C4=CCNC4)n3n2)c1.O=C(OCc1ccccc1)N1CCC(N2CC=C(c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)C2)CC1.
What is the InChIKey of benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;3-(2,5-dihydro-1H-pyrrol-3-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;hydrochloride?
The InChIKey is XWRYFRPFGIYQHY-YBUXXQMYSA-N. The full InChI is InChI=1S/C33H35FN6O2.C20H20FN5.C14H19NO2.ClH/c34-27-9-4-8-25(20-27)29-10-5-16-39(29)32-12-11-31-35-21-30(40(31)36-32)26-13-17-38(22-26)28-14-18-37(19-15-28)33(41)42-23-24-6-2-1-3-7-24;21-16-4-1-3-14(11-16)17-5-2-10-25(17)20-7-6-19-23-13-18(26(19)24-20)15-8-9-22-12-15;1-12-7-9-15(10-8-12)14(16)17-11-13-5-3-2-4-6-13;/h1-4,6-9,11-13,20-21,28-29H,5,10,14-19,22-23H2;1,3-4,6-8,11,13,17,22H,2,5,9-10,12H2;2-6,12H,7-11H2,1H3;1H/t29-;17-;;/m11../s1.
What are the key properties of benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;3-(2,5-dihydro-1H-pyrrol-3-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;hydrochloride?
benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;3-(2,5-dihydro-1H-pyrrol-3-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;hydrochloride has a molecular weight of 1185.87 g/mol, XLogP of 12.38, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate;3-(2,5-dihydro-1H-pyrrol-3-yl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;hydrochloride is sourced from PubChem (CID 157153540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).