tert-butyl 4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

C32H35F2N5O5S — CID 146502178

About tert-butyl 4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 146502178) has the molecular formula C32H35F2N5O5S and a molecular weight of 639.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 146502178
• Molecular Formula: C32H35F2N5O5S
• Molecular Weight: 639.73 g/mol
• Exact Mass: 639.23
• IUPAC Name: tert-butyl 4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cc23)c1F
• InChI: InChI=1S/C32H35F2N5O5S/c1-5-16-45(42,43)37-26-11-10-25(33)27(28(26)34)29(40)24-19-36-30-23(24)17-21(18-35-30)20-6-8-22(9-7-20)38-12-14-39(15-13-38)31(41)44-32(2,3)4/h6-11,17-19,37H,5,12-16H2,1-4H3,(H,35,36)
• InChIKey: YWXYCHJAMJMHPW-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 124.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.73
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (CID 146502178) is tert-butyl 4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cc23)c1F.

What is the InChIKey of tert-butyl 4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is YWXYCHJAMJMHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O5S/c1-5-16-45(42,43)37-26-11-10-25(33)27(28(26)34)29(40)24-19-36-30-23(24)17-21(18-35-30)20-6-8-22(9-7-20)38-12-14-39(15-13-38)31(41)44-32(2,3)4/h6-11,17-19,37H,5,12-16H2,1-4H3,(H,35,36).

What are the key properties of tert-butyl 4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 639.73 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 146502178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).