1-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]propan-1-one

C34H31FN8O2S — CID 148810425

IUPAC1-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(CC(=O)c4sc(-c5cccnc5)nc4C)cn3n2)CC1
InChIInChI=1S/C34H31FN8O2S/c1-3-30(45)41-15-12-26(13-16-41)42-20-37-31(22-6-8-24(35)9-7-22)32(42)27-10-11-29-39-25(19-43(29)40-27)17-28(44)33-21(2)38-34(46-33)23-5-4-14-36-18-23/h4-11,14,18-20,26H,3,12-13,15-17H2,1-2H3
InChIKeyOPUOSOOBYAMPRN-UHFFFAOYSA-N
MW634.74 g/mol
LogP6.22
Rot. Bonds8

About 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]propan-1-one

1-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 148810425) has the molecular formula C34H31FN8O2S and a molecular weight of 634.74 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]propan-1-one
PubChem CID148810425
Molecular FormulaC34H31FN8O2S
Molecular Weight634.74 g/mol
Exact Mass634.23
IUPAC Name1-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(CC(=O)c4sc(-c5cccnc5)nc4C)cn3n2)CC1
InChIInChI=1S/C34H31FN8O2S/c1-3-30(45)41-15-12-26(13-16-41)42-20-37-31(22-6-8-24(35)9-7-22)32(42)27-10-11-29-39-25(19-43(29)40-27)17-28(44)33-21(2)38-34(46-33)23-5-4-14-36-18-23/h4-11,14,18-20,26H,3,12-13,15-17H2,1-2H3
InChIKeyOPUOSOOBYAMPRN-UHFFFAOYSA-N
XLogP6.22
TPSA111.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.74
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]propan-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-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]propan-1-one (CID 148810425) is 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(CC(=O)c4sc(-c5cccnc5)nc4C)cn3n2)CC1.
What is the InChIKey of 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is OPUOSOOBYAMPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN8O2S/c1-3-30(45)41-15-12-26(13-16-41)42-20-37-31(22-6-8-24(35)9-7-22)32(42)27-10-11-29-39-25(19-43(29)40-27)17-28(44)33-21(2)38-34(46-33)23-5-4-14-36-18-23/h4-11,14,18-20,26H,3,12-13,15-17H2,1-2H3.
What are the key properties of 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]propan-1-one?
1-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 634.74 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 148810425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).