1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxamide

C29H28F3N7O — CID 10119941

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

1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 10119941) has the molecular formula C29H28F3N7O and a molecular weight of 547.59 g/mol. Its IUPAC name is 1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxamide
• PubChem CID: 10119941
• Molecular Formula: C29H28F3N7O
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.23
• IUPAC Name: 1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxamide
• SMILES: C[C@H](Nc1nccc(-c2cc(N3CCCC(C(N)=O)C3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
• InChI: InChI=1S/C29H28F3N7O/c1-18(19-7-3-2-4-8-19)35-28-34-13-12-24(36-28)23-16-25(39-14-6-10-21(17-39)27(33)40)37-38-26(23)20-9-5-11-22(15-20)29(30,31)32/h2-5,7-9,11-13,15-16,18,21H,6,10,14,17H2,1H3,(H2,33,40)(H,34,35,36)/t18-,21?/m0/s1
• InChIKey: ITVMKKUTKHLQTI-YMXDCFFPSA-N
• XLogP: 5.49
• TPSA: 109.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxamide (CID 10119941) is 1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxamide is C[C@H](Nc1nccc(-c2cc(N3CCCC(C(N)=O)C3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.

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

The InChIKey is ITVMKKUTKHLQTI-YMXDCFFPSA-N. The full InChI is InChI=1S/C29H28F3N7O/c1-18(19-7-3-2-4-8-19)35-28-34-13-12-24(36-28)23-16-25(39-14-6-10-21(17-39)27(33)40)37-38-26(23)20-9-5-11-22(15-20)29(30,31)32/h2-5,7-9,11-13,15-16,18,21H,6,10,14,17H2,1H3,(H2,33,40)(H,34,35,36)/t18-,21?/m0/s1.

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

1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 547.59 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 10119941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).