2-[6-[3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone

C33H31F2N9O — CID 147623077

IUPAC2-[6-[3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
SMILESCc1nn(C)cc1CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(CC(=O)c4ccnc(F)c4)cn3n2)CC1
InChIInChI=1S/C33H31F2N9O/c1-21-24(17-41(2)39-21)18-42-13-10-27(11-14-42)43-20-37-32(22-3-5-25(34)6-4-22)33(43)28-7-8-31-38-26(19-44(31)40-28)16-29(45)23-9-12-36-30(35)15-23/h3-9,12,15,17,19-20,27H,10-11,13-14,16,18H2,1-2H3
InChIKeyGEGFKVQRNGUOAR-UHFFFAOYSA-N
MW607.67 g/mol
LogP5.24
Rot. Bonds8

About 2-[6-[3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone

2-[6-[3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone (PubChem CID 147623077) has the molecular formula C33H31F2N9O and a molecular weight of 607.67 g/mol. Its IUPAC name is 2-[6-[3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[6-[3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
PubChem CID147623077
Molecular FormulaC33H31F2N9O
Molecular Weight607.67 g/mol
Exact Mass607.26
IUPAC Name2-[6-[3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
SMILESCc1nn(C)cc1CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(CC(=O)c4ccnc(F)c4)cn3n2)CC1
InChIInChI=1S/C33H31F2N9O/c1-21-24(17-41(2)39-21)18-42-13-10-27(11-14-42)43-20-37-32(22-3-5-25(34)6-4-22)33(43)28-7-8-31-38-26(19-44(31)40-28)16-29(45)23-9-12-36-30(35)15-23/h3-9,12,15,17,19-20,27H,10-11,13-14,16,18H2,1-2H3
InChIKeyGEGFKVQRNGUOAR-UHFFFAOYSA-N
XLogP5.24
TPSA99.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.67
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-(2-(1H-Imidazol-1-yl)-5-methylimidazo(1,5-b)pyridazin-7-yl)-1-phenyl-1-heptanone
CID 189892
7-[5-Methyl-2-(1-pyrrolyl)imidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455585
7-[5-Methyl-2-(triazol-1-yl)imidazo[1,5-b]pyridazin-7-yl]-1-phenyl-heptan-1-one
CID 455588
7-[2-(5-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455591
7-[2-(4-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455592
7-[2-(2-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455593
US10399985, Example 31
CID 118278223
1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930
2-(4-Fluorophenyl)-3-pyridin-4-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)imidazo[1,2-b]pyridazine
CID 68518789
US10774086, Example 7
CID 134551551
US10774086, Example 9
CID 134551591
US10774086, Example 12
CID 134551927

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone?
The IUPAC name of 2-[6-[3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone (CID 147623077) is 2-[6-[3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone.
What is the SMILES notation for 2-[6-[3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone?
The canonical SMILES for 2-[6-[3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone is Cc1nn(C)cc1CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(CC(=O)c4ccnc(F)c4)cn3n2)CC1.
What is the InChIKey of 2-[6-[3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone?
The InChIKey is GEGFKVQRNGUOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N9O/c1-21-24(17-41(2)39-21)18-42-13-10-27(11-14-42)43-20-37-32(22-3-5-25(34)6-4-22)33(43)28-7-8-31-38-26(19-44(31)40-28)16-29(45)23-9-12-36-30(35)15-23/h3-9,12,15,17,19-20,27H,10-11,13-14,16,18H2,1-2H3.
What are the key properties of 2-[6-[3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone?
2-[6-[3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone has a molecular weight of 607.67 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone is sourced from PubChem (CID 147623077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).