N-[3-[5-[6-(diethylaminomethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C27H29F2N5O3S — CID 67961675

About N-[3-[5-[6-(diethylaminomethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-[6-(diethylaminomethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 67961675) has the molecular formula C27H29F2N5O3S and a molecular weight of 541.62 g/mol. Its IUPAC name is N-[3-[5-[6-(diethylaminomethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[6-(diethylaminomethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 67961675
• Molecular Formula: C27H29F2N5O3S
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.20
• IUPAC Name: N-[3-[5-[6-(diethylaminomethyl)-3-pyridinyl]-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(CN(CC)CC)nc4)cc23)c1F
• InChI: InChI=1S/C27H29F2N5O3S/c1-4-11-38(36,37)33-23-10-9-22(28)24(25(23)29)26(35)21-15-32-27-20(21)12-18(14-31-27)17-7-8-19(30-13-17)16-34(5-2)6-3/h7-10,12-15,33H,4-6,11,16H2,1-3H3,(H,31,32)
• InChIKey: OSAITYJTRGMZQO-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[6-(diethylaminomethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-[6-(diethylaminomethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 67961675) is N-[3-[5-[6-(diethylaminomethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-[6-(diethylaminomethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-[6-(diethylaminomethyl)-3-pyridinyl]-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(CN(CC)CC)nc4)cc23)c1F.

What is the InChIKey of N-[3-[5-[6-(diethylaminomethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is OSAITYJTRGMZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O3S/c1-4-11-38(36,37)33-23-10-9-22(28)24(25(23)29)26(35)21-15-32-27-20(21)12-18(14-31-27)17-7-8-19(30-13-17)16-34(5-2)6-3/h7-10,12-15,33H,4-6,11,16H2,1-3H3,(H,31,32).

What are the key properties of N-[3-[5-[6-(diethylaminomethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

N-[3-[5-[6-(diethylaminomethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 541.62 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[6-(diethylaminomethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 67961675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).