1-[4-[4-(4-fluorophenyl)-5-[2-[2-(2-fluoro-4-pyridinyl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C32H31F2N7O2 — CID 160637398

IUPAC1-[4-[4-(4-fluorophenyl)-5-[2-[2-(2-fluoro-4-pyridinyl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(CC(=O)c4ccnc(F)c4)cn3n2)CC1
InChIInChI=1S/C32H31F2N7O2/c1-32(2,3)31(43)39-14-11-24(12-15-39)40-19-36-29(20-4-6-22(33)7-5-20)30(40)25-8-9-28-37-23(18-41(28)38-25)17-26(42)21-10-13-35-27(34)16-21/h4-10,13,16,18-19,24H,11-12,14-15,17H2,1-3H3
InChIKeyRISHUQKSEOPGPW-UHFFFAOYSA-N
MW583.64 g/mol
LogP5.57
Rot. Bonds6

About 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(2-fluoro-4-pyridinyl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[4-(4-fluorophenyl)-5-[2-[2-(2-fluoro-4-pyridinyl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 160637398) has the molecular formula C32H31F2N7O2 and a molecular weight of 583.64 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(2-fluoro-4-pyridinyl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-fluorophenyl)-5-[2-[2-(2-fluoro-4-pyridinyl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID160637398
Molecular FormulaC32H31F2N7O2
Molecular Weight583.64 g/mol
Exact Mass583.25
IUPAC Name1-[4-[4-(4-fluorophenyl)-5-[2-[2-(2-fluoro-4-pyridinyl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(CC(=O)c4ccnc(F)c4)cn3n2)CC1
InChIInChI=1S/C32H31F2N7O2/c1-32(2,3)31(43)39-14-11-24(12-15-39)40-19-36-29(20-4-6-22(33)7-5-20)30(40)25-8-9-28-37-23(18-41(28)38-25)17-26(42)21-10-13-35-27(34)16-21/h4-10,13,16,18-19,24H,11-12,14-15,17H2,1-3H3
InChIKeyRISHUQKSEOPGPW-UHFFFAOYSA-N
XLogP5.57
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(2-fluoro-4-pyridinyl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(2-fluoro-4-pyridinyl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(2-fluoro-4-pyridinyl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 160637398) is 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(2-fluoro-4-pyridinyl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(2-fluoro-4-pyridinyl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(2-fluoro-4-pyridinyl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(CC(=O)c4ccnc(F)c4)cn3n2)CC1.
What is the InChIKey of 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(2-fluoro-4-pyridinyl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is RISHUQKSEOPGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O2/c1-32(2,3)31(43)39-14-11-24(12-15-39)40-19-36-29(20-4-6-22(33)7-5-20)30(40)25-8-9-28-37-23(18-41(28)38-25)17-26(42)21-10-13-35-27(34)16-21/h4-10,13,16,18-19,24H,11-12,14-15,17H2,1-3H3.
What are the key properties of 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(2-fluoro-4-pyridinyl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[4-(4-fluorophenyl)-5-[2-[2-(2-fluoro-4-pyridinyl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 583.64 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(2-fluoro-4-pyridinyl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 160637398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).