2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetic acid

C20H22F2N4O3S — CID 159346934

About 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetic acid

2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetic acid (PubChem CID 159346934) has the molecular formula C20H22F2N4O3S and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetic acid.

Molecular Properties

• Compound Name: 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetic acid
• PubChem CID: 159346934
• Molecular Formula: C20H22F2N4O3S
• Molecular Weight: 436.48 g/mol
• Exact Mass: 436.14
• IUPAC Name: 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetic acid
• SMILES: CC(C)(C)[C@H](Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)CS(=O)CC(=O)O
• InChI: InChI=1S/C20H22F2N4O3S/c1-20(2,3)11(9-30(29)10-17(27)28)4-16-15(22)8-25-19(26-16)14-7-24-18-13(14)5-12(21)6-23-18/h5-8,11H,4,9-10H2,1-3H3,(H,23,24)(H,27,28)/t11-,30?/m1/s1
• InChIKey: XXVWEYZTYDWFGD-PDCMEQHMSA-N
• XLogP: 3.34
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.48
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetic acid?

The IUPAC name of 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetic acid (CID 159346934) is 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetic acid.

What is the SMILES notation for 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetic acid?

The canonical SMILES for 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetic acid is CC(C)(C)[C@H](Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)CS(=O)CC(=O)O.

What is the InChIKey of 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetic acid?

The InChIKey is XXVWEYZTYDWFGD-PDCMEQHMSA-N. The full InChI is InChI=1S/C20H22F2N4O3S/c1-20(2,3)11(9-30(29)10-17(27)28)4-16-15(22)8-25-19(26-16)14-7-24-18-13(14)5-12(21)6-23-18/h5-8,11H,4,9-10H2,1-3H3,(H,23,24)(H,27,28)/t11-,30?/m1/s1.

What are the key properties of 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetic acid?

2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetic acid has a molecular weight of 436.48 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetic acid is sourced from PubChem (CID 159346934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).