(2R,3E)-3-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminobicyclo[2.2.2]octane-2-carboxylic acid

C24H21ClFN5O2 — CID 134272642

About (2R,3E)-3-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminobicyclo[2.2.2]octane-2-carboxylic acid

(2R,3E)-3-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminobicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134272642) has the molecular formula C24H21ClFN5O2 and a molecular weight of 465.92 g/mol. Its IUPAC name is (2R,3E)-3-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminobicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3E)-3-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminobicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 134272642
• Molecular Formula: C24H21ClFN5O2
• Molecular Weight: 465.92 g/mol
• Exact Mass: 465.14
• IUPAC Name: (2R,3E)-3-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminobicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: Cn1ccc2c(/N=C3\C4CCC(CC4)[C@H]3C(=O)O)nc(-c3c[nH]c4c(F)cc(Cl)cc34)nc21
• InChI: InChI=1S/C24H21ClFN5O2/c1-31-7-6-14-21(28-19-12-4-2-11(3-5-12)18(19)24(32)33)29-22(30-23(14)31)16-10-27-20-15(16)8-13(25)9-17(20)26/h6-12,18,27H,2-5H2,1H3,(H,32,33)/b28-19+/t11?,12?,18-/m1/s1
• InChIKey: HZMCANSZLNAMAX-OVZPZJNISA-N
• XLogP: 5.50
• TPSA: 96.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.92
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3E)-3-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminobicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2R,3E)-3-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminobicyclo[2.2.2]octane-2-carboxylic acid (CID 134272642) is (2R,3E)-3-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminobicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2R,3E)-3-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminobicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2R,3E)-3-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminobicyclo[2.2.2]octane-2-carboxylic acid is Cn1ccc2c(/N=C3\C4CCC(CC4)[C@H]3C(=O)O)nc(-c3c[nH]c4c(F)cc(Cl)cc34)nc21.

What is the InChIKey of (2R,3E)-3-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminobicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is HZMCANSZLNAMAX-OVZPZJNISA-N. The full InChI is InChI=1S/C24H21ClFN5O2/c1-31-7-6-14-21(28-19-12-4-2-11(3-5-12)18(19)24(32)33)29-22(30-23(14)31)16-10-27-20-15(16)8-13(25)9-17(20)26/h6-12,18,27H,2-5H2,1H3,(H,32,33)/b28-19+/t11?,12?,18-/m1/s1.

What are the key properties of (2R,3E)-3-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminobicyclo[2.2.2]octane-2-carboxylic acid?

(2R,3E)-3-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminobicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 465.92 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3E)-3-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]iminobicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134272642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).