tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C32H35F2N7O4 — CID 177289072

About tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 177289072) has the molecular formula C32H35F2N7O4 and a molecular weight of 619.67 g/mol. Its IUPAC name is tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 177289072
• Molecular Formula: C32H35F2N7O4
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.27
• IUPAC Name: tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: Cc1cc(-n2nc3c(c2N2CCN(c4ccc5c(cnn5C)c4F)C(=O)C2=O)[C@H](C)N(C(=O)OC(C)(C)C)CC3)cc(C)c1F
• InChI: InChI=1S/C32H35F2N7O4/c1-17-14-20(15-18(2)26(17)33)41-28(25-19(3)38(11-10-22(25)36-41)31(44)45-32(4,5)6)40-13-12-39(29(42)30(40)43)24-9-8-23-21(27(24)34)16-35-37(23)7/h8-9,14-16,19H,10-13H2,1-7H3/t19-/m0/s1
• InChIKey: SILOIXGMAYNGQE-IBGZPJMESA-N
• XLogP: 4.89
• TPSA: 105.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 177289072) is tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cc1cc(-n2nc3c(c2N2CCN(c4ccc5c(cnn5C)c4F)C(=O)C2=O)[C@H](C)N(C(=O)OC(C)(C)C)CC3)cc(C)c1F.

What is the InChIKey of tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is SILOIXGMAYNGQE-IBGZPJMESA-N. The full InChI is InChI=1S/C32H35F2N7O4/c1-17-14-20(15-18(2)26(17)33)41-28(25-19(3)38(11-10-22(25)36-41)31(44)45-32(4,5)6)40-13-12-39(29(42)30(40)43)24-9-8-23-21(27(24)34)16-35-37(23)7/h8-9,14-16,19H,10-13H2,1-7H3/t19-/m0/s1.

What are the key properties of tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 619.67 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 177289072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).