4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol

C34H30BrF3N6O — CID 10146513

About 4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol

4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol (PubChem CID 10146513) has the molecular formula C34H30BrF3N6O and a molecular weight of 675.55 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol
• PubChem CID: 10146513
• Molecular Formula: C34H30BrF3N6O
• Molecular Weight: 675.55 g/mol
• Exact Mass: 674.16
• IUPAC Name: 4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol
• SMILES: C[C@H](Nc1nccc(-c2cc(N3CCC(O)(c4ccc(Br)cc4)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
• InChI: InChI=1S/C34H30BrF3N6O/c1-22(23-6-3-2-4-7-23)40-32-39-17-14-29(41-32)28-21-30(42-43-31(28)24-8-5-9-26(20-24)34(36,37)38)44-18-15-33(45,16-19-44)25-10-12-27(35)13-11-25/h2-14,17,20-22,45H,15-16,18-19H2,1H3,(H,39,40,41)/t22-/m0/s1
• InChIKey: ZYJIGQGWTLFIPF-QFIPXVFZSA-N
• XLogP: 8.04
• TPSA: 87.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.55
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol?

The IUPAC name of 4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol (CID 10146513) is 4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol.

What is the SMILES notation for 4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol?

The canonical SMILES for 4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol is C[C@H](Nc1nccc(-c2cc(N3CCC(O)(c4ccc(Br)cc4)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.

What is the InChIKey of 4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol?

The InChIKey is ZYJIGQGWTLFIPF-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H30BrF3N6O/c1-22(23-6-3-2-4-7-23)40-32-39-17-14-29(41-32)28-21-30(42-43-31(28)24-8-5-9-26(20-24)34(36,37)38)44-18-15-33(45,16-19-44)25-10-12-27(35)13-11-25/h2-14,17,20-22,45H,15-16,18-19H2,1H3,(H,39,40,41)/t22-/m0/s1.

What are the key properties of 4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol?

4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol has a molecular weight of 675.55 g/mol, XLogP of 8.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol is sourced from PubChem (CID 10146513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).