N-[2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide

C29H30F2N4O6S — CID 67155755

About N-[2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide

N-[2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide (PubChem CID 67155755) has the molecular formula C29H30F2N4O6S and a molecular weight of 600.64 g/mol. Its IUPAC name is N-[2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: N-[2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
• PubChem CID: 67155755
• Molecular Formula: C29H30F2N4O6S
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.19
• IUPAC Name: N-[2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(OCC5COC(C)(C)O5)c4)cc3c2)c1F
• InChI: InChI=1S/C29H30F2N4O6S/c1-4-10-42(37,38)35-23-9-8-22(30)25(26(23)31)28(36)33-19-11-18-13-24(34-27(18)32-14-19)17-6-5-7-20(12-17)39-15-21-16-40-29(2,3)41-21/h5-9,11-14,21,35H,4,10,15-16H2,1-3H3,(H,32,34)(H,33,36)
• InChIKey: JDGOCQYOMNSGQE-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 131.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?

The IUPAC name of N-[2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide (CID 67155755) is N-[2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide.

What is the SMILES notation for N-[2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?

The canonical SMILES for N-[2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(OCC5COC(C)(C)O5)c4)cc3c2)c1F.

What is the InChIKey of N-[2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?

The InChIKey is JDGOCQYOMNSGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O6S/c1-4-10-42(37,38)35-23-9-8-22(30)25(26(23)31)28(36)33-19-11-18-13-24(34-27(18)32-14-19)17-6-5-7-20(12-17)39-15-21-16-40-29(2,3)41-21/h5-9,11-14,21,35H,4,10,15-16H2,1-3H3,(H,32,34)(H,33,36).

What are the key properties of N-[2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?

N-[2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide has a molecular weight of 600.64 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 67155755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).