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

C31H34FN5O4S — CID 172570218

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

tert-butyl 3-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidine-1-carboxylate (PubChem CID 172570218) has the molecular formula C31H34FN5O4S and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidine-1-carboxylate
• PubChem CID: 172570218
• Molecular Formula: C31H34FN5O4S
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.23
• IUPAC Name: tert-butyl 3-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidine-1-carboxylate
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2cn(-c3ccc(C4CN(C(=O)OC(C)(C)C)C4)cc3)nc2-c2ccncc2)c1F
• InChI: InChI=1S/C31H34FN5O4S/c1-5-17-42(39,40)35-27-8-6-7-25(28(27)32)26-20-37(34-29(26)22-13-15-33-16-14-22)24-11-9-21(10-12-24)23-18-36(19-23)30(38)41-31(2,3)4/h6-16,20,23,35H,5,17-19H2,1-4H3
• InChIKey: WTBFLEACXNJHRN-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidine-1-carboxylate (CID 172570218) is tert-butyl 3-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidine-1-carboxylate is CCCS(=O)(=O)Nc1cccc(-c2cn(-c3ccc(C4CN(C(=O)OC(C)(C)C)C4)cc3)nc2-c2ccncc2)c1F.

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

The InChIKey is WTBFLEACXNJHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4S/c1-5-17-42(39,40)35-27-8-6-7-25(28(27)32)26-20-37(34-29(26)22-13-15-33-16-14-22)24-11-9-21(10-12-24)23-18-36(19-23)30(38)41-31(2,3)4/h6-16,20,23,35H,5,17-19H2,1-4H3.

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

tert-butyl 3-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidine-1-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 172570218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).