1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone

C34H34FN7O2 — CID 76765291

IUPAC1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C34H34FN7O2/c35-27-10-4-9-26(21-27)29-12-6-16-41(29)33-15-14-31-36-22-30(42(31)38-33)28-11-5-13-32(37-28)39-17-19-40(20-18-39)34(43)24-44-23-25-7-2-1-3-8-25/h1-5,7-11,13-15,21-22,29H,6,12,16-20,23-24H2
InChIKeyHIEOXJPFVIGNIH-UHFFFAOYSA-N
MW591.69 g/mol
LogP5.14
Rot. Bonds8

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

1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone (PubChem CID 76765291) has the molecular formula C34H34FN7O2 and a molecular weight of 591.69 g/mol. Its IUPAC name is 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone
PubChem CID76765291
Molecular FormulaC34H34FN7O2
Molecular Weight591.69 g/mol
Exact Mass591.28
IUPAC Name1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C34H34FN7O2/c35-27-10-4-9-26(21-27)29-12-6-16-41(29)33-15-14-31-36-22-30(42(31)38-33)28-11-5-13-32(37-28)39-17-19-40(20-18-39)34(43)24-44-23-25-7-2-1-3-8-25/h1-5,7-11,13-15,21-22,29H,6,12,16-20,23-24H2
InChIKeyHIEOXJPFVIGNIH-UHFFFAOYSA-N
XLogP5.14
TPSA79.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

US10214537, Example 255
CID 130363318
7-[[2-(3-Fluoro-2-pyridinyl)imidazol-1-yl]methyl]-2-methyl-8-(2-phenylmethoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11419380
7-[[2-(3-Fluoro-2-pyridinyl)imidazol-1-yl]methyl]-2-methyl-8-(3-phenylmethoxypropyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11431027
US10280184, Example F1.30
CID 118467009
US10214537, Example 189
CID 130363563
2-(Benzyloxy)-1-{4-[1-(4-fluorophenyl)-3-methyl-6-propyl-1H-pyrazolo[3,4-D]pyrimidin-4-YL]piperazin-1-YL}ethan-1-one
CID 45968374
2-(Benzyloxy)-1-{4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]-1H-pyrazolo[3,4-D]pyrimidin-4-YL]-1,4-diazepan-1-YL}ethan-1-one
CID 45968748
2-(Benzyloxy)-1-{4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)-1H-pyrazolo[3,4-D]pyrimidin-4-YL]piperazin-1-YL}ethan-1-one
CID 45968800
4-[4-Amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]morpholin-3-one
CID 10180351
6-[6-[3-(3-Fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]pyridine-3-carbonitrile
CID 44519018
4-[3-[6-(2,5-Diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-3-(3-fluorophenyl)morpholine
CID 44519019
3-(3-Fluorophenyl)-4-[3-[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]morpholine
CID 44519368

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 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) is 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone is O=C(COCc1ccccc1)N1CCN(c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1.
What is the InChIKey of 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is HIEOXJPFVIGNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O2/c35-27-10-4-9-26(21-27)29-12-6-16-41(29)33-15-14-31-36-22-30(42(31)38-33)28-11-5-13-32(37-28)39-17-19-40(20-18-39)34(43)24-44-23-25-7-2-1-3-8-25/h1-5,7-11,13-15,21-22,29H,6,12,16-20,23-24H2.
What are the key properties of 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone?
1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 591.69 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 76765291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).