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

C24H23ClFN5O2 — CID 134272645

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

(2S,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134272645) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 134272645
• Molecular Formula: C24H23ClFN5O2
• Molecular Weight: 467.93 g/mol
• Exact Mass: 467.15
• IUPAC Name: (2S,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: Cn1ccc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4c(F)cc(Cl)cc34)nc21
• InChI: InChI=1S/C24H23ClFN5O2/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/h6-12,18-19,27H,2-5H2,1H3,(H,32,33)(H,28,29,30)/t11?,12?,18-,19-/m0/s1
• InChIKey: LAHJCPPBSIDUFQ-UHBICSCXSA-N
• XLogP: 5.21
• TPSA: 95.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.93
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134272645) is (2S,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

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

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

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

The InChIKey is LAHJCPPBSIDUFQ-UHBICSCXSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/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/h6-12,18-19,27H,2-5H2,1H3,(H,32,33)(H,28,29,30)/t11?,12?,18-,19-/m0/s1.

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

(2S,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 467.93 g/mol, XLogP of 5.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134272645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).