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

C27H26ClF2N3O4S — CID 135240288

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

N-[3-[5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 135240288) has the molecular formula C27H26ClF2N3O4S and a molecular weight of 562.04 g/mol. Its IUPAC name is N-[3-[5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]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-methylpropan-2-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 135240288
• Molecular Formula: C27H26ClF2N3O4S
• Molecular Weight: 562.04 g/mol
• Exact Mass: 561.13
• IUPAC Name: N-[3-[5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]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(OC(C)(C)C)cc4Cl)cc23)c1F
• InChI: InChI=1S/C27H26ClF2N3O4S/c1-5-10-38(35,36)33-22-9-8-21(29)23(24(22)30)25(34)19-14-32-26-18(19)11-15(13-31-26)17-7-6-16(12-20(17)28)37-27(2,3)4/h6-9,11-14,33H,5,10H2,1-4H3,(H,31,32)
• InChIKey: PRUPGRIYWBAABB-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.04
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]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-methylpropan-2-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 135240288) is N-[3-[5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]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-methylpropan-2-yl)oxy]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-methylpropan-2-yl)oxy]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(OC(C)(C)C)cc4Cl)cc23)c1F.

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

The InChIKey is PRUPGRIYWBAABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N3O4S/c1-5-10-38(35,36)33-22-9-8-21(29)23(24(22)30)25(34)19-14-32-26-18(19)11-15(13-31-26)17-7-6-16(12-20(17)28)37-27(2,3)4/h6-9,11-14,33H,5,10H2,1-4H3,(H,31,32).

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

N-[3-[5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 562.04 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-chloro-4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 135240288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).