(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1-tritylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C39H33F2N5O2 — CID 177182000

About (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1-tritylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1-tritylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 177182000) has the molecular formula C39H33F2N5O2 and a molecular weight of 641.72 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1-tritylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1-tritylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 177182000
• Molecular Formula: C39H33F2N5O2
• Molecular Weight: 641.72 g/mol
• Exact Mass: 641.26
• IUPAC Name: (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1-tritylpyrrolo[2,3-b]pyridin-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(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)ncc1F
• InChI: InChI=1S/C39H33F2N5O2/c40-29-20-30-31(35-42-22-32(41)36(45-35)44-34-25-18-16-24(17-19-25)33(34)38(47)48)23-46(37(30)43-21-29)39(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,20-25,33-34H,16-19H2,(H,47,48)(H,42,44,45)/t24?,25?,33-,34-/m0/s1
• InChIKey: BMKCUFAAGVBKOG-JQUXOEHGSA-N
• XLogP: 7.91
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.72
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1-tritylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1-tritylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 177182000) is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1-tritylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1-tritylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1-tritylpyrrolo[2,3-b]pyridin-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(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)ncc1F.

What is the InChIKey of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1-tritylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is BMKCUFAAGVBKOG-JQUXOEHGSA-N. The full InChI is InChI=1S/C39H33F2N5O2/c40-29-20-30-31(35-42-22-32(41)36(45-35)44-34-25-18-16-24(17-19-25)33(34)38(47)48)23-46(37(30)43-21-29)39(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,20-25,33-34H,16-19H2,(H,47,48)(H,42,44,45)/t24?,25?,33-,34-/m0/s1.

What are the key properties of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1-tritylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1-tritylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 641.72 g/mol, XLogP of 7.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1-tritylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 177182000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).