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

C26H23F2N5O3S — CID 157466005

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

(2S,3S)-3-[[6-(5-carbamoylthiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 157466005) has the molecular formula C26H23F2N5O3S and a molecular weight of 523.57 g/mol. Its IUPAC name is (2S,3S)-3-[[6-(5-carbamoylthiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[6-(5-carbamoylthiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 157466005
• Molecular Formula: C26H23F2N5O3S
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.15
• IUPAC Name: (2S,3S)-3-[[6-(5-carbamoylthiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: NC(=O)c1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(C[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1
• InChI: InChI=1S/C26H23F2N5O3S/c27-13-7-15-16(10-31-24(15)30-9-13)25-32-17(8-14-11-1-3-12(4-2-11)20(14)26(35)36)21(28)22(33-25)18-5-6-19(37-18)23(29)34/h5-7,9-12,14,20H,1-4,8H2,(H2,29,34)(H,30,31)(H,35,36)/t11?,12?,14-,20-/m0/s1
• InChIKey: BUMJCHBFYZZOOU-FAZQPSBSSA-N
• XLogP: 4.80
• TPSA: 134.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,3S)-3-[[6-(5-carbamoylthiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 157466005) is (2S,3S)-3-[[6-(5-carbamoylthiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S)-3-[[6-(5-carbamoylthiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is NC(=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 (2S,3S)-3-[[6-(5-carbamoylthiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is BUMJCHBFYZZOOU-FAZQPSBSSA-N. The full InChI is InChI=1S/C26H23F2N5O3S/c27-13-7-15-16(10-31-24(15)30-9-13)25-32-17(8-14-11-1-3-12(4-2-11)20(14)26(35)36)21(28)22(33-25)18-5-6-19(37-18)23(29)34/h5-7,9-12,14,20H,1-4,8H2,(H2,29,34)(H,30,31)(H,35,36)/t11?,12?,14-,20-/m0/s1.

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

(2S,3S)-3-[[6-(5-carbamoylthiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 523.57 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[6-(5-carbamoylthiophen-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 157466005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).