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

C23H20F3N5O2S — CID 155543929

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

(2S,3S)-3-[[6-(difluoromethyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155543929) has the molecular formula C23H20F3N5O2S and a molecular weight of 487.51 g/mol. Its IUPAC name is (2S,3S)-3-[[6-(difluoromethyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[6-(difluoromethyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 155543929
• Molecular Formula: C23H20F3N5O2S
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.13
• IUPAC Name: (2S,3S)-3-[[6-(difluoromethyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2cc(C(F)F)sc12
• InChI: InChI=1S/C23H20F3N5O2S/c24-11-5-12-13(8-28-20(12)27-7-11)21-29-14-6-15(19(25)26)34-18(14)22(31-21)30-17-10-3-1-9(2-4-10)16(17)23(32)33/h5-10,16-17,19H,1-4H2,(H,27,28)(H,32,33)(H,29,30,31)/t9?,10?,16-,17-/m0/s1
• InChIKey: JMWXCXNGCRMLIV-WRQLEZRVSA-N
• XLogP: 5.61
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,3S)-3-[[6-(difluoromethyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155543929) is (2S,3S)-3-[[6-(difluoromethyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S)-3-[[6-(difluoromethyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2cc(C(F)F)sc12.

What is the InChIKey of (2S,3S)-3-[[6-(difluoromethyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is JMWXCXNGCRMLIV-WRQLEZRVSA-N. The full InChI is InChI=1S/C23H20F3N5O2S/c24-11-5-12-13(8-28-20(12)27-7-11)21-29-14-6-15(19(25)26)34-18(14)22(31-21)30-17-10-3-1-9(2-4-10)16(17)23(32)33/h5-10,16-17,19H,1-4H2,(H,27,28)(H,32,33)(H,29,30,31)/t9?,10?,16-,17-/m0/s1.

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

(2S,3S)-3-[[6-(difluoromethyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 487.51 g/mol, XLogP of 5.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[6-(difluoromethyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155543929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).