N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide

C22H23F4N5O3S — CID 126508054

About N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide

N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide (PubChem CID 126508054) has the molecular formula C22H23F4N5O3S and a molecular weight of 513.52 g/mol. Its IUPAC name is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide
• PubChem CID: 126508054
• Molecular Formula: C22H23F4N5O3S
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.15
• IUPAC Name: N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide
• SMILES: O=S(=O)(CCCN1CCC(F)(F)C1)N(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1ccccc1
• InChI: InChI=1S/C22H23F4N5O3S/c23-19(24)21-29-28-20(34-21)16-7-8-17(27-13-16)14-31(18-5-2-1-3-6-18)35(32,33)12-4-10-30-11-9-22(25,26)15-30/h1-3,5-8,13,19H,4,9-12,14-15H2
• InChIKey: QGYGRYRRUULVGG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 92.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide?

The IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide (CID 126508054) is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide.

What is the SMILES notation for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide?

The canonical SMILES for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide is O=S(=O)(CCCN1CCC(F)(F)C1)N(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1ccccc1.

What is the InChIKey of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide?

The InChIKey is QGYGRYRRUULVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O3S/c23-19(24)21-29-28-20(34-21)16-7-8-17(27-13-16)14-31(18-5-2-1-3-6-18)35(32,33)12-4-10-30-11-9-22(25,26)15-30/h1-3,5-8,13,19H,4,9-12,14-15H2.

What are the key properties of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide?

N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide has a molecular weight of 513.52 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide is sourced from PubChem (CID 126508054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).