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

C21H20FN5O4 — CID 142486716

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

(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 142486716) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is (2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 142486716
• Molecular Formula: C21H20FN5O4
• Molecular Weight: 425.42 g/mol
• Exact Mass: 425.15
• IUPAC Name: (2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: C[C@H]1COc2c(N3CCC(Nc4ncccn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C21H20FN5O4/c1-11-10-31-19-16-13(18(28)14(20(29)30)9-27(11)16)7-15(22)17(19)26-6-3-12(8-26)25-21-23-4-2-5-24-21/h2,4-5,7,9,11-12H,3,6,8,10H2,1H3,(H,29,30)(H,23,24,25)/t11-,12?/m0/s1
• InChIKey: GGMYPMSNIQWYLE-PXYINDEMSA-N
• XLogP: 2.27
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.42
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 142486716) is (2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-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)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H]1COc2c(N3CCC(Nc4ncccn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

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

The InChIKey is GGMYPMSNIQWYLE-PXYINDEMSA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-11-10-31-19-16-13(18(28)14(20(29)30)9-27(11)16)7-15(22)17(19)26-6-3-12(8-26)25-21-23-4-2-5-24-21/h2,4-5,7,9,11-12H,3,6,8,10H2,1H3,(H,29,30)(H,23,24,25)/t11-,12?/m0/s1.

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

(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 425.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 142486716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).