5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid

C26H22F2N4O4S — CID 158722581

About 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid

5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 158722581) has the molecular formula C26H22F2N4O4S and a molecular weight of 524.55 g/mol. Its IUPAC name is 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid
• PubChem CID: 158722581
• Molecular Formula: C26H22F2N4O4S
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.13
• IUPAC Name: 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid
• SMILES: O=C(O)c1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1
• InChI: InChI=1S/C26H22F2N4O4S/c27-13-7-15-16(10-30-23(15)29-9-13)24-31-17(8-14-11-1-3-12(4-2-11)20(14)26(35)36)21(28)22(32-24)18-5-6-19(37-18)25(33)34/h5-7,9-12,14,20H,1-4,8H2,(H,29,30)(H,33,34)(H,35,36)/t11?,12?,14-,20-/m0/s1
• InChIKey: IKCGHWGDGDCBRB-FAZQPSBSSA-N
• XLogP: 5.40
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 158722581) is 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1.

What is the InChIKey of 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid?

The InChIKey is IKCGHWGDGDCBRB-FAZQPSBSSA-N. The full InChI is InChI=1S/C26H22F2N4O4S/c27-13-7-15-16(10-30-23(15)29-9-13)24-31-17(8-14-11-1-3-12(4-2-11)20(14)26(35)36)21(28)22(32-24)18-5-6-19(37-18)25(33)34/h5-7,9-12,14,20H,1-4,8H2,(H,29,30)(H,33,34)(H,35,36)/t11?,12?,14-,20-/m0/s1.

What are the key properties of 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid?

5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 524.55 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]methyl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 158722581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).