(1R,9S)-11-(5-ethylpyrimidin-2-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H26FN5O2 — CID 172655860

About (1R,9S)-11-(5-ethylpyrimidin-2-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(5-ethylpyrimidin-2-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172655860) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is (1R,9S)-11-(5-ethylpyrimidin-2-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-(5-ethylpyrimidin-2-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 172655860
• Molecular Formula: C22H26FN5O2
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.21
• IUPAC Name: (1R,9S)-11-(5-ethylpyrimidin-2-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CCc1cnc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N4CC[C@@H](F)C4)c(=O)n2C3)nc1
• InChI: InChI=1S/C22H26FN5O2/c1-2-14-8-24-22(25-9-14)27-10-15-7-16(12-27)19-4-3-18(21(30)28(19)11-15)20(29)26-6-5-17(23)13-26/h3-4,8-9,15-17H,2,5-7,10-13H2,1H3/t15-,16+,17+/m0/s1
• InChIKey: FWWZLSYEMLYMLK-GVDBMIGSSA-N
• XLogP: 2.01
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(5-ethylpyrimidin-2-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-(5-ethylpyrimidin-2-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172655860) is (1R,9S)-11-(5-ethylpyrimidin-2-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-(5-ethylpyrimidin-2-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-(5-ethylpyrimidin-2-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCc1cnc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N4CC[C@@H](F)C4)c(=O)n2C3)nc1.

What is the InChIKey of (1R,9S)-11-(5-ethylpyrimidin-2-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is FWWZLSYEMLYMLK-GVDBMIGSSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-2-14-8-24-22(25-9-14)27-10-15-7-16(12-27)19-4-3-18(21(30)28(19)11-15)20(29)26-6-5-17(23)13-26/h3-4,8-9,15-17H,2,5-7,10-13H2,1H3/t15-,16+,17+/m0/s1.

What are the key properties of (1R,9S)-11-(5-ethylpyrimidin-2-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-(5-ethylpyrimidin-2-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 411.48 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-(5-ethylpyrimidin-2-yl)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172655860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).