(2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate

C22H25F2N7O6S2 — CID 90655950

About (2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate

(2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate (PubChem CID 90655950) has the molecular formula C22H25F2N7O6S2 and a molecular weight of 585.62 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate.

Molecular Properties

• Compound Name: (2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate
• PubChem CID: 90655950
• Molecular Formula: C22H25F2N7O6S2
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.13
• IUPAC Name: (2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate
• SMILES: C[C@@H](N1CCc2nc(-c3cncnc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.O.O=S(=O)(O)O
• InChI: InChI=1S/C22H21F2N7OS.H2O4S.H2O/c1-14(22(32,10-31-13-27-12-28-31)17-3-2-16(23)6-18(17)24)30-5-4-19-20(9-30)33-21(29-19)15-7-25-11-26-8-15;1-5(2,3)4;/h2-3,6-8,11-14,32H,4-5,9-10H2,1H3;(H2,1,2,3,4);1H2/t14-,22-;;/m1../s1
• InChIKey: BHGZHTDLGLFQCK-XWSOCXPYSA-N
• XLogP: 1.33
• TPSA: 198.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate?

The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate (CID 90655950) is (2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate.

What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate?

The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate is C[C@@H](N1CCc2nc(-c3cncnc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.O.O=S(=O)(O)O.

What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate?

The InChIKey is BHGZHTDLGLFQCK-XWSOCXPYSA-N. The full InChI is InChI=1S/C22H21F2N7OS.H2O4S.H2O/c1-14(22(32,10-31-13-27-12-28-31)17-3-2-16(23)6-18(17)24)30-5-4-19-20(9-30)33-21(29-19)15-7-25-11-26-8-15;1-5(2,3)4;/h2-3,6-8,11-14,32H,4-5,9-10H2,1H3;(H2,1,2,3,4);1H2/t14-,22-;;/m1../s1.

What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate?

(2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate has a molecular weight of 585.62 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate is sourced from PubChem (CID 90655950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).