(2S)-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(sulfonylamino)propanoic acid;phenol

C25H26F2N6O6S — CID 87099965

About (2S)-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(sulfonylamino)propanoic acid;phenol

(2S)-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(sulfonylamino)propanoic acid;phenol (PubChem CID 87099965) has the molecular formula C25H26F2N6O6S and a molecular weight of 576.58 g/mol. Its IUPAC name is (2S)-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(sulfonylamino)propanoic acid;phenol.

Molecular Properties

• Compound Name: (2S)-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(sulfonylamino)propanoic acid;phenol
• PubChem CID: 87099965
• Molecular Formula: C25H26F2N6O6S
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.16
• IUPAC Name: (2S)-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(sulfonylamino)propanoic acid;phenol
• SMILES: O=C(NC[C@H](N=S(=O)=O)C(=O)O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1F.Oc1ccccc1
• InChI: InChI=1S/C19H20F2N6O5S.C6H6O/c20-15-12(17(28)24-10-13(18(29)30)26-33(31)32)2-3-14(16(15)21)27-8-4-11(5-9-27)25-19-22-6-1-7-23-19;7-6-4-2-1-3-5-6/h1-3,6-7,11,13H,4-5,8-10H2,(H,24,28)(H,29,30)(H,22,23,25);1-5,7H/t13-;/m0./s1
• InChIKey: NXMVWYADOLFMNG-ZOWNYOTGSA-N
• XLogP: 2.47
• TPSA: 174.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(sulfonylamino)propanoic acid;phenol?

The IUPAC name of (2S)-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(sulfonylamino)propanoic acid;phenol (CID 87099965) is (2S)-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(sulfonylamino)propanoic acid;phenol.

What is the SMILES notation for (2S)-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(sulfonylamino)propanoic acid;phenol?

The canonical SMILES for (2S)-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(sulfonylamino)propanoic acid;phenol is O=C(NC[C@H](N=S(=O)=O)C(=O)O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1F.Oc1ccccc1.

What is the InChIKey of (2S)-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(sulfonylamino)propanoic acid;phenol?

The InChIKey is NXMVWYADOLFMNG-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H20F2N6O5S.C6H6O/c20-15-12(17(28)24-10-13(18(29)30)26-33(31)32)2-3-14(16(15)21)27-8-4-11(5-9-27)25-19-22-6-1-7-23-19;7-6-4-2-1-3-5-6/h1-3,6-7,11,13H,4-5,8-10H2,(H,24,28)(H,29,30)(H,22,23,25);1-5,7H/t13-;/m0./s1.

What are the key properties of (2S)-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(sulfonylamino)propanoic acid;phenol?

(2S)-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(sulfonylamino)propanoic acid;phenol has a molecular weight of 576.58 g/mol, XLogP of 2.47, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(sulfonylamino)propanoic acid;phenol is sourced from PubChem (CID 87099965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).