1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-hydroxypyrrolidine-2-carboxamide

C25H32FN5O5S — CID 175466759

About 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-hydroxypyrrolidine-2-carboxamide

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 175466759) has the molecular formula C25H32FN5O5S and a molecular weight of 533.63 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 175466759
• Molecular Formula: C25H32FN5O5S
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.21
• IUPAC Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1CCS(=O)(=O)c2ccc(F)cc21)n1cc(C2CC2)nn1
• InChI: InChI=1S/C25H32FN5O5S/c1-25(2,3)22(31-13-19(28-29-31)14-4-5-14)24(34)30-12-16(32)11-20(30)23(33)27-18-8-9-37(35,36)21-7-6-15(26)10-17(18)21/h6-7,10,13-14,16,18,20,22,32H,4-5,8-9,11-12H2,1-3H3,(H,27,33)/t16?,18?,20?,22-/m1/s1
• InChIKey: ASFHUODLRCSBMH-WFYFQGEMSA-N
• XLogP: 1.88
• TPSA: 134.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-hydroxypyrrolidine-2-carboxamide (CID 175466759) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1CCS(=O)(=O)c2ccc(F)cc21)n1cc(C2CC2)nn1.

What is the InChIKey of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is ASFHUODLRCSBMH-WFYFQGEMSA-N. The full InChI is InChI=1S/C25H32FN5O5S/c1-25(2,3)22(31-13-19(28-29-31)14-4-5-14)24(34)30-12-16(32)11-20(30)23(33)27-18-8-9-37(35,36)21-7-6-15(26)10-17(18)21/h6-7,10,13-14,16,18,20,22,32H,4-5,8-9,11-12H2,1-3H3,(H,27,33)/t16?,18?,20?,22-/m1/s1.

What are the key properties of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-hydroxypyrrolidine-2-carboxamide?

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 175466759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).