N-[1-tert-butyl-3-[(3R,4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide

C25H29N7O3S — CID 11720358

About N-[1-tert-butyl-3-[(3R,4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide

N-[1-tert-butyl-3-[(3R,4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide (PubChem CID 11720358) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[1-tert-butyl-3-[(3R,4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-tert-butyl-3-[(3R,4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
• PubChem CID: 11720358
• Molecular Formula: C25H29N7O3S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.21
• IUPAC Name: N-[1-tert-butyl-3-[(3R,4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide
• SMILES: Cc1cc(C)n([C@@H]2CN(C(=O)c3nn(C(C)(C)C)c4nc(NC(=O)c5ccccc5)sc34)C[C@H]2O)n1
• InChI: InChI=1S/C25H29N7O3S/c1-14-11-15(2)31(28-14)17-12-30(13-18(17)33)23(35)19-20-21(32(29-19)25(3,4)5)26-24(36-20)27-22(34)16-9-7-6-8-10-16/h6-11,17-18,33H,12-13H2,1-5H3,(H,26,27,34)/t17-,18-/m1/s1
• InChIKey: BECAHLHUXMSAOG-QZTJIDSGSA-N
• XLogP: 3.37
• TPSA: 118.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-3-[(3R,4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide?

The IUPAC name of N-[1-tert-butyl-3-[(3R,4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide (CID 11720358) is N-[1-tert-butyl-3-[(3R,4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide.

What is the SMILES notation for N-[1-tert-butyl-3-[(3R,4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide?

The canonical SMILES for N-[1-tert-butyl-3-[(3R,4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide is Cc1cc(C)n([C@@H]2CN(C(=O)c3nn(C(C)(C)C)c4nc(NC(=O)c5ccccc5)sc34)C[C@H]2O)n1.

What is the InChIKey of N-[1-tert-butyl-3-[(3R,4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide?

The InChIKey is BECAHLHUXMSAOG-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-14-11-15(2)31(28-14)17-12-30(13-18(17)33)23(35)19-20-21(32(29-19)25(3,4)5)26-24(36-20)27-22(34)16-9-7-6-8-10-16/h6-11,17-18,33H,12-13H2,1-5H3,(H,26,27,34)/t17-,18-/m1/s1.

What are the key properties of N-[1-tert-butyl-3-[(3R,4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide?

N-[1-tert-butyl-3-[(3R,4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide has a molecular weight of 507.62 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-tert-butyl-3-[(3R,4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carbonyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]benzamide is sourced from PubChem (CID 11720358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).