N-[3-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methyl-4-pyridinyl]-1,3-thiazole-5-carboxamide

C32H30FN9O2S — CID 140768634

About N-[3-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methyl-4-pyridinyl]-1,3-thiazole-5-carboxamide

N-[3-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methyl-4-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 140768634) has the molecular formula C32H30FN9O2S and a molecular weight of 623.72 g/mol. Its IUPAC name is N-[3-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methyl-4-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methyl-4-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 140768634
• Molecular Formula: C32H30FN9O2S
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.22
• IUPAC Name: N-[3-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methyl-4-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nccc(NC(=O)c2cncs2)c1-c1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CCO)CC3)ccc2n1
• InChI: InChI=1S/C32H30FN9O2S/c1-20-29(24(8-11-35-20)38-32(44)27-16-34-19-45-27)26-17-42-28(37-26)7-6-25(39-42)31-30(21-2-4-22(33)5-3-21)36-18-41(31)23-9-12-40(13-10-23)14-15-43/h2-8,11,16-19,23,43H,9-10,12-15H2,1H3,(H,35,38,44)
• InChIKey: WXZHGPMJFXJUMJ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 126.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.72
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methyl-4-pyridinyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[3-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methyl-4-pyridinyl]-1,3-thiazole-5-carboxamide (CID 140768634) is N-[3-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methyl-4-pyridinyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[3-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methyl-4-pyridinyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[3-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methyl-4-pyridinyl]-1,3-thiazole-5-carboxamide is Cc1nccc(NC(=O)c2cncs2)c1-c1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CCO)CC3)ccc2n1.

What is the InChIKey of N-[3-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methyl-4-pyridinyl]-1,3-thiazole-5-carboxamide?

The InChIKey is WXZHGPMJFXJUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN9O2S/c1-20-29(24(8-11-35-20)38-32(44)27-16-34-19-45-27)26-17-42-28(37-26)7-6-25(39-42)31-30(21-2-4-22(33)5-3-21)36-18-41(31)23-9-12-40(13-10-23)14-15-43/h2-8,11,16-19,23,43H,9-10,12-15H2,1H3,(H,35,38,44).

What are the key properties of N-[3-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methyl-4-pyridinyl]-1,3-thiazole-5-carboxamide?

N-[3-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methyl-4-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 623.72 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methyl-4-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 140768634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).