N-[3-[5-(1,2-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide

C26H23F2N5O2S — CID 123623814

About N-[3-[5-(1,2-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide

N-[3-[5-(1,2-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide (PubChem CID 123623814) has the molecular formula C26H23F2N5O2S and a molecular weight of 507.57 g/mol. Its IUPAC name is N-[3-[5-(1,2-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide.

Molecular Properties

• Compound Name: N-[3-[5-(1,2-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide
• PubChem CID: 123623814
• Molecular Formula: C26H23F2N5O2S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.15
• IUPAC Name: N-[3-[5-(1,2-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide
• SMILES: CCCS(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5c(c4)nc(C)n5C)cc23)c1F
• InChI: InChI=1S/C26H23F2N5O2S/c1-4-9-36(35)32-20-7-6-19(27)23(24(20)28)25(34)18-13-30-26-17(18)10-16(12-29-26)15-5-8-22-21(11-15)31-14(2)33(22)3/h5-8,10-13,32H,4,9H2,1-3H3,(H,29,30)
• InChIKey: AWVSGLASXBEQGZ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1,2-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide?

The IUPAC name of N-[3-[5-(1,2-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide (CID 123623814) is N-[3-[5-(1,2-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide.

What is the SMILES notation for N-[3-[5-(1,2-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide?

The canonical SMILES for N-[3-[5-(1,2-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide is CCCS(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5c(c4)nc(C)n5C)cc23)c1F.

What is the InChIKey of N-[3-[5-(1,2-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide?

The InChIKey is AWVSGLASXBEQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O2S/c1-4-9-36(35)32-20-7-6-19(27)23(24(20)28)25(34)18-13-30-26-17(18)10-16(12-29-26)15-5-8-22-21(11-15)31-14(2)33(22)3/h5-8,10-13,32H,4,9H2,1-3H3,(H,29,30).

What are the key properties of N-[3-[5-(1,2-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide?

N-[3-[5-(1,2-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide has a molecular weight of 507.57 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(1,2-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfinamide is sourced from PubChem (CID 123623814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).