1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one

C26H25F3N6O — CID 129455118

About 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one

1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one (PubChem CID 129455118) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one
• PubChem CID: 129455118
• Molecular Formula: C26H25F3N6O
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.20
• IUPAC Name: 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one
• SMILES: Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CCn2ncc3ccccc32)n1
• InChI: InChI=1S/C26H25F3N6O/c27-26(28,29)19-8-5-7-17(14-19)20-16-31-25(30)33-24(20)22-10-3-4-12-34(22)23(36)11-13-35-21-9-2-1-6-18(21)15-32-35/h1-2,5-9,14-16,22H,3-4,10-13H2,(H2,30,31,33)/t22-/m0/s1
• InChIKey: HFUXOEBFHFPDIQ-QFIPXVFZSA-N
• XLogP: 5.24
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one?

The IUPAC name of 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one (CID 129455118) is 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one.

What is the SMILES notation for 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one?

The canonical SMILES for 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one is Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CCn2ncc3ccccc32)n1.

What is the InChIKey of 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one?

The InChIKey is HFUXOEBFHFPDIQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25F3N6O/c27-26(28,29)19-8-5-7-17(14-19)20-16-31-25(30)33-24(20)22-10-3-4-12-34(22)23(36)11-13-35-21-9-2-1-6-18(21)15-32-35/h1-2,5-9,14-16,22H,3-4,10-13H2,(H2,30,31,33)/t22-/m0/s1.

What are the key properties of 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one?

1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one has a molecular weight of 494.52 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one is sourced from PubChem (CID 129455118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).