(2R,3R)-3-[[5-fluoro-2-(7-nitro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C21H20FN5O4 — CID 142287883

About (2R,3R)-3-[[5-fluoro-2-(7-nitro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3R)-3-[[5-fluoro-2-(7-nitro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 142287883) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is (2R,3R)-3-[[5-fluoro-2-(7-nitro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-[[5-fluoro-2-(7-nitro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 142287883
• Molecular Formula: C21H20FN5O4
• Molecular Weight: 425.42 g/mol
• Exact Mass: 425.15
• IUPAC Name: (2R,3R)-3-[[5-fluoro-2-(7-nitro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3c([N+](=O)[O-])cccc23)ncc1F
• InChI: InChI=1S/C21H20FN5O4/c22-14-9-24-19(13-8-23-18-12(13)2-1-3-15(18)27(30)31)26-20(14)25-17-11-6-4-10(5-7-11)16(17)21(28)29/h1-3,8-11,16-17,23H,4-7H2,(H,28,29)(H,24,25,26)/t10?,11?,16-,17-/m1/s1
• InChIKey: WPXNKLUINLMKKB-DVGHBQEVSA-N
• XLogP: 3.97
• TPSA: 134.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.42
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[5-fluoro-2-(7-nitro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2R,3R)-3-[[5-fluoro-2-(7-nitro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 142287883) is (2R,3R)-3-[[5-fluoro-2-(7-nitro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2R,3R)-3-[[5-fluoro-2-(7-nitro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2R,3R)-3-[[5-fluoro-2-(7-nitro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3c([N+](=O)[O-])cccc23)ncc1F.

What is the InChIKey of (2R,3R)-3-[[5-fluoro-2-(7-nitro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is WPXNKLUINLMKKB-DVGHBQEVSA-N. The full InChI is InChI=1S/C21H20FN5O4/c22-14-9-24-19(13-8-23-18-12(13)2-1-3-15(18)27(30)31)26-20(14)25-17-11-6-4-10(5-7-11)16(17)21(28)29/h1-3,8-11,16-17,23H,4-7H2,(H,28,29)(H,24,25,26)/t10?,11?,16-,17-/m1/s1.

What are the key properties of (2R,3R)-3-[[5-fluoro-2-(7-nitro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

(2R,3R)-3-[[5-fluoro-2-(7-nitro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 425.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[[5-fluoro-2-(7-nitro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 142287883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).