N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C29H26F4N8O2 — CID 90246076

About N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 90246076) has the molecular formula C29H26F4N8O2 and a molecular weight of 594.57 g/mol. Its IUPAC name is N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 90246076
• Molecular Formula: C29H26F4N8O2
• Molecular Weight: 594.57 g/mol
• Exact Mass: 594.21
• IUPAC Name: N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C[C@@H](O)C(F)(F)F)CC3)ccc2n1)c1ccncc1
• InChI: InChI=1S/C29H26F4N8O2/c30-20-3-1-18(2-4-20)26-27(40(17-35-26)21-9-13-39(14-10-21)15-23(42)29(31,32)33)22-5-6-25-36-24(16-41(25)38-22)37-28(43)19-7-11-34-12-8-19/h1-8,11-12,16-17,21,23,42H,9-10,13-15H2,(H,37,43)/t23-/m1/s1
• InChIKey: SSHWVLCETWOFII-HSZRJFAPSA-N
• XLogP: 4.61
• TPSA: 113.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The IUPAC name of N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 90246076) is N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C[C@@H](O)C(F)(F)F)CC3)ccc2n1)c1ccncc1.

What is the InChIKey of N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The InChIKey is SSHWVLCETWOFII-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H26F4N8O2/c30-20-3-1-18(2-4-20)26-27(40(17-35-26)21-9-13-39(14-10-21)15-23(42)29(31,32)33)22-5-6-25-36-24(16-41(25)38-22)37-28(43)19-7-11-34-12-8-19/h1-8,11-12,16-17,21,23,42H,9-10,13-15H2,(H,37,43)/t23-/m1/s1.

What are the key properties of N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 594.57 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[5-(4-fluorophenyl)-3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90246076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).