tert-butyl (2R,6R)-4-[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate

C35H40ClF2N7O4S — CID 178178916

About tert-butyl (2R,6R)-4-[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2R,6R)-4-[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 178178916) has the molecular formula C35H40ClF2N7O4S and a molecular weight of 728.27 g/mol. Its IUPAC name is tert-butyl (2R,6R)-4-[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,6R)-4-[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 178178916
• Molecular Formula: C35H40ClF2N7O4S
• Molecular Weight: 728.27 g/mol
• Exact Mass: 727.25
• IUPAC Name: tert-butyl (2R,6R)-4-[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)c(F)c2)C[C@@H](C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H40ClF2N7O4S/c1-22-19-42(20-23(2)45(22)34(46)49-35(3,4)5)26-8-9-31(29(37)18-26)44-21-28(33(40-44)24-10-12-39-13-11-24)27-16-25(36)17-30(32(27)38)41-50(47,48)43-14-6-7-15-43/h8-13,16-18,21-23,41H,6-7,14-15,19-20H2,1-5H3/t22-,23-/m1/s1
• InChIKey: YTMQBOKZJHXQHC-DHIUTWEWSA-N
• XLogP: 7.12
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.27
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6R)-4-[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,6R)-4-[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate (CID 178178916) is tert-butyl (2R,6R)-4-[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,6R)-4-[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,6R)-4-[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)c(F)c2)C[C@@H](C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,6R)-4-[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate?

The InChIKey is YTMQBOKZJHXQHC-DHIUTWEWSA-N. The full InChI is InChI=1S/C35H40ClF2N7O4S/c1-22-19-42(20-23(2)45(22)34(46)49-35(3,4)5)26-8-9-31(29(37)18-26)44-21-28(33(40-44)24-10-12-39-13-11-24)27-16-25(36)17-30(32(27)38)41-50(47,48)43-14-6-7-15-43/h8-13,16-18,21-23,41H,6-7,14-15,19-20H2,1-5H3/t22-,23-/m1/s1.

What are the key properties of tert-butyl (2R,6R)-4-[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,6R)-4-[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 728.27 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,6R)-4-[4-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 178178916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).