3-[[2-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

C25H25F2N5O4S — CID 150061863

About 3-[[2-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

3-[[2-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (PubChem CID 150061863) has the molecular formula C25H25F2N5O4S and a molecular weight of 529.57 g/mol. Its IUPAC name is 3-[[2-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 3-[[2-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
• PubChem CID: 150061863
• Molecular Formula: C25H25F2N5O4S
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.16
• IUPAC Name: 3-[[2-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
• SMILES: CC(C)(C)C(CC(=O)O)Nc1nc(-c2cn(S(=O)(=O)Cc3ccccc3)c3ncc(F)cc23)ncc1F
• InChI: InChI=1S/C25H25F2N5O4S/c1-25(2,3)20(10-21(33)34)30-23-19(27)12-28-22(31-23)18-13-32(24-17(18)9-16(26)11-29-24)37(35,36)14-15-7-5-4-6-8-15/h4-9,11-13,20H,10,14H2,1-3H3,(H,33,34)(H,28,30,31)
• InChIKey: DNLSMVRAORSWNS-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 127.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?

The IUPAC name of 3-[[2-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (CID 150061863) is 3-[[2-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.

What is the SMILES notation for 3-[[2-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?

The canonical SMILES for 3-[[2-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is CC(C)(C)C(CC(=O)O)Nc1nc(-c2cn(S(=O)(=O)Cc3ccccc3)c3ncc(F)cc23)ncc1F.

What is the InChIKey of 3-[[2-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?

The InChIKey is DNLSMVRAORSWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O4S/c1-25(2,3)20(10-21(33)34)30-23-19(27)12-28-22(31-23)18-13-32(24-17(18)9-16(26)11-29-24)37(35,36)14-15-7-5-4-6-8-15/h4-9,11-13,20H,10,14H2,1-3H3,(H,33,34)(H,28,30,31).

What are the key properties of 3-[[2-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?

3-[[2-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 529.57 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 150061863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).