2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C25H25F3N6O2S — CID 5165846

About 2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 5165846) has the molecular formula C25H25F3N6O2S and a molecular weight of 530.58 g/mol. Its IUPAC name is 2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 5165846
• Molecular Formula: C25H25F3N6O2S
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.17
• IUPAC Name: 2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CN1CCCN(C(=O)CSc2nccc(-c3ccccn3)n2)CC1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H25F3N6O2S/c26-25(27,28)18-6-1-2-7-19(18)31-22(35)16-33-12-5-13-34(15-14-33)23(36)17-37-24-30-11-9-21(32-24)20-8-3-4-10-29-20/h1-4,6-11H,5,12-17H2,(H,31,35)
• InChIKey: BTYDPZZTGRNQPQ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 5165846) is 2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCCN(C(=O)CSc2nccc(-c3ccccn3)n2)CC1)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is BTYDPZZTGRNQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2S/c26-25(27,28)18-6-1-2-7-19(18)31-22(35)16-33-12-5-13-34(15-14-33)23(36)17-37-24-30-11-9-21(32-24)20-8-3-4-10-29-20/h1-4,6-11H,5,12-17H2,(H,31,35).

What are the key properties of 2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 530.58 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 5165846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).