tert-butyl (2R)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazine-1-carboxylate

C33H39FN6O4S — CID 172569857

About tert-butyl (2R)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazine-1-carboxylate (PubChem CID 172569857) has the molecular formula C33H39FN6O4S and a molecular weight of 634.78 g/mol. Its IUPAC name is tert-butyl (2R)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 172569857
• Molecular Formula: C33H39FN6O4S
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.27
• IUPAC Name: tert-butyl (2R)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazine-1-carboxylate
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2cn(-c3ccc(N4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)cc3)nc2-c2ccncc2)c1F
• InChI: InChI=1S/C33H39FN6O4S/c1-6-20-45(42,43)37-29-9-7-8-27(30(29)34)28-22-40(36-31(28)24-14-16-35-17-15-24)26-12-10-25(11-13-26)38-18-19-39(23(2)21-38)32(41)44-33(3,4)5/h7-17,22-23,37H,6,18-21H2,1-5H3/t23-/m1/s1
• InChIKey: QIXVCZJLBHZNLB-HSZRJFAPSA-N
• XLogP: 6.34
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazine-1-carboxylate (CID 172569857) is tert-butyl (2R)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazine-1-carboxylate is CCCS(=O)(=O)Nc1cccc(-c2cn(-c3ccc(N4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)cc3)nc2-c2ccncc2)c1F.

What is the InChIKey of tert-butyl (2R)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is QIXVCZJLBHZNLB-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H39FN6O4S/c1-6-20-45(42,43)37-29-9-7-8-27(30(29)34)28-22-40(36-31(28)24-14-16-35-17-15-24)26-12-10-25(11-13-26)38-18-19-39(23(2)21-38)32(41)44-33(3,4)5/h7-17,22-23,37H,6,18-21H2,1-5H3/t23-/m1/s1.

What are the key properties of tert-butyl (2R)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2R)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 634.78 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 172569857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).