N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C29H28ClF2N3O6S — CID 146302470

About N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 146302470) has the molecular formula C29H28ClF2N3O6S and a molecular weight of 620.07 g/mol. Its IUPAC name is N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 146302470
• Molecular Formula: C29H28ClF2N3O6S
• Molecular Weight: 620.07 g/mol
• Exact Mass: 619.14
• IUPAC Name: N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCC5COC(C)(C)O5)cc4Cl)cc23)c1F
• InChI: InChI=1S/C29H28ClF2N3O6S/c1-4-9-42(37,38)35-24-8-7-23(31)25(26(24)32)27(36)21-13-34-28-20(21)10-16(12-33-28)19-6-5-17(11-22(19)30)39-14-18-15-40-29(2,3)41-18/h5-8,10-13,18,35H,4,9,14-15H2,1-3H3,(H,33,34)
• InChIKey: AEFPZLGSFHEBQA-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 119.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.07
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 146302470) is N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCC5COC(C)(C)O5)cc4Cl)cc23)c1F.

What is the InChIKey of N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is AEFPZLGSFHEBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O6S/c1-4-9-42(37,38)35-24-8-7-23(31)25(26(24)32)27(36)21-13-34-28-20(21)10-16(12-33-28)19-6-5-17(11-22(19)30)39-14-18-15-40-29(2,3)41-18/h5-8,10-13,18,35H,4,9,14-15H2,1-3H3,(H,33,34).

What are the key properties of N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 620.07 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 146302470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).