2-[11-(4,4-difluorocyclopenten-1-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide

C23H21F3N6O3 — CID 175122861

About 2-[11-(4,4-difluorocyclopenten-1-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide

2-[11-(4,4-difluorocyclopenten-1-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide (PubChem CID 175122861) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-[11-(4,4-difluorocyclopenten-1-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[11-(4,4-difluorocyclopenten-1-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide
• PubChem CID: 175122861
• Molecular Formula: C23H21F3N6O3
• Molecular Weight: 486.45 g/mol
• Exact Mass: 486.16
• IUPAC Name: 2-[11-(4,4-difluorocyclopenten-1-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide
• SMILES: CC(C)N1Cc2c(n(CC(=O)Nc3ccc(F)cn3)c3cc(C4=CCC(F)(F)C4)nn3c2=O)C1=O
• InChI: InChI=1S/C23H21F3N6O3/c1-12(2)30-10-15-20(22(30)35)31(11-18(33)28-17-4-3-14(24)9-27-17)19-7-16(29-32(19)21(15)34)13-5-6-23(25,26)8-13/h3-5,7,9,12H,6,8,10-11H2,1-2H3,(H,27,28,33)
• InChIKey: QWNUKNXDQWPBSC-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 101.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[11-(4,4-difluorocyclopenten-1-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide?

The IUPAC name of 2-[11-(4,4-difluorocyclopenten-1-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide (CID 175122861) is 2-[11-(4,4-difluorocyclopenten-1-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide.

What is the SMILES notation for 2-[11-(4,4-difluorocyclopenten-1-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide?

The canonical SMILES for 2-[11-(4,4-difluorocyclopenten-1-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide is CC(C)N1Cc2c(n(CC(=O)Nc3ccc(F)cn3)c3cc(C4=CCC(F)(F)C4)nn3c2=O)C1=O.

What is the InChIKey of 2-[11-(4,4-difluorocyclopenten-1-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide?

The InChIKey is QWNUKNXDQWPBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-12(2)30-10-15-20(22(30)35)31(11-18(33)28-17-4-3-14(24)9-27-17)19-7-16(29-32(19)21(15)34)13-5-6-23(25,26)8-13/h3-5,7,9,12H,6,8,10-11H2,1-2H3,(H,27,28,33).

What are the key properties of 2-[11-(4,4-difluorocyclopenten-1-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide?

2-[11-(4,4-difluorocyclopenten-1-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide has a molecular weight of 486.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(4,4-difluorocyclopenten-1-yl)-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide is sourced from PubChem (CID 175122861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).