(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C24H21F2N5O2S — CID 159430424

About (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 159430424) has the molecular formula C24H21F2N5O2S and a molecular weight of 481.53 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 159430424
• Molecular Formula: C24H21F2N5O2S
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.14
• IUPAC Name: (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2cccs2)c1F
• InChI: InChI=1S/C24H21F2N5O2S/c25-13-8-15-20(30-31-22(15)27-10-13)23-28-16(19(26)21(29-23)17-2-1-7-34-17)9-14-11-3-5-12(6-4-11)18(14)24(32)33/h1-2,7-8,10-12,14,18H,3-6,9H2,(H,32,33)(H,27,30,31)/t11?,12?,14-,18-/m0/s1
• InChIKey: VMZVGRBHDFDRFT-TZQPCPOVSA-N
• XLogP: 5.10
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 159430424) is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2cccs2)c1F.

What is the InChIKey of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is VMZVGRBHDFDRFT-TZQPCPOVSA-N. The full InChI is InChI=1S/C24H21F2N5O2S/c25-13-8-15-20(30-31-22(15)27-10-13)23-28-16(19(26)21(29-23)17-2-1-7-34-17)9-14-11-3-5-12(6-4-11)18(14)24(32)33/h1-2,7-8,10-12,14,18H,3-6,9H2,(H,32,33)(H,27,30,31)/t11?,12?,14-,18-/m0/s1.

What are the key properties of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 481.53 g/mol, XLogP of 5.10, 5 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-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 159430424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).