(2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C23H24FN5O4 — CID 142486675

About (2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 142486675) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is (2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 142486675
• Molecular Formula: C23H24FN5O4
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.18
• IUPAC Name: (2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: Cc1cc(C)nc(N[C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)n1
• InChI: InChI=1S/C23H24FN5O4/c1-11-6-12(2)26-23(25-11)27-14-4-5-28(8-14)19-17(24)7-15-18-21(19)33-10-13(3)29(18)9-16(20(15)30)22(31)32/h6-7,9,13-14H,4-5,8,10H2,1-3H3,(H,31,32)(H,25,26,27)/t13-,14+/m0/s1
• InChIKey: DDXSTOUJJUBUJE-UONOGXRCSA-N
• XLogP: 2.89
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of (2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 142486675) is (2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for (2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is Cc1cc(C)nc(N[C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)n1.

What is the InChIKey of (2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is DDXSTOUJJUBUJE-UONOGXRCSA-N. The full InChI is InChI=1S/C23H24FN5O4/c1-11-6-12(2)26-23(25-11)27-14-4-5-28(8-14)19-17(24)7-15-18-21(19)33-10-13(3)29(18)9-16(20(15)30)22(31)32/h6-7,9,13-14H,4-5,8,10H2,1-3H3,(H,31,32)(H,25,26,27)/t13-,14+/m0/s1.

What are the key properties of (2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

(2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 453.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 142486675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).