(2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C24H21ClFN5O2S — CID 147804771

About (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 147804771) has the molecular formula C24H21ClFN5O2S and a molecular weight of 497.98 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 147804771
• Molecular Formula: C24H21ClFN5O2S
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.11
• IUPAC Name: (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-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(-c2c[nH]c3nc(Cl)cnc23)nc(-c2cccs2)c1F
• InChI: InChI=1S/C24H21ClFN5O2S/c25-17-10-27-20-14(9-28-23(20)30-17)22-29-15(19(26)21(31-22)16-2-1-7-34-16)8-13-11-3-5-12(6-4-11)18(13)24(32)33/h1-2,7,9-13,18H,3-6,8H2,(H,28,30)(H,32,33)/t11?,12?,13-,18-/m0/s1
• InChIKey: HMEZCUNSVLGKGW-KXWPHJIGSA-N
• XLogP: 5.62
• 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	497.98
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 147804771) is (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-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(-c2c[nH]c3nc(Cl)cnc23)nc(-c2cccs2)c1F.

What is the InChIKey of (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is HMEZCUNSVLGKGW-KXWPHJIGSA-N. The full InChI is InChI=1S/C24H21ClFN5O2S/c25-17-10-27-20-14(9-28-23(20)30-17)22-29-15(19(26)21(31-22)16-2-1-7-34-16)8-13-11-3-5-12(6-4-11)18(13)24(32)33/h1-2,7,9-13,18H,3-6,8H2,(H,28,30)(H,32,33)/t11?,12?,13-,18-/m0/s1.

What are the key properties of (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 497.98 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 147804771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).