N-[4-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]ethanesulfonamide

C26H35FN6O4S — CID 91144948

About N-[4-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]ethanesulfonamide

N-[4-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]ethanesulfonamide (PubChem CID 91144948) has the molecular formula C26H35FN6O4S and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[4-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]ethanesulfonamide
• PubChem CID: 91144948
• Molecular Formula: C26H35FN6O4S
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.24
• IUPAC Name: N-[4-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1cc(-c2nnc(C(C)(N)Cc3ccc(F)cc3)o2)cc(N(CCOC)CC2CC2C)n1
• InChI: InChI=1S/C26H35FN6O4S/c1-5-38(34,35)32-22-13-19(14-23(29-22)33(10-11-36-4)16-20-12-17(20)2)24-30-31-25(37-24)26(3,28)15-18-6-8-21(27)9-7-18/h6-9,13-14,17,20H,5,10-12,15-16,28H2,1-4H3,(H,29,32)
• InChIKey: WJXDOCTXXXLQLP-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 136.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]ethanesulfonamide?

The IUPAC name of N-[4-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]ethanesulfonamide (CID 91144948) is N-[4-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]ethanesulfonamide.

What is the SMILES notation for N-[4-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]ethanesulfonamide?

The canonical SMILES for N-[4-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-c2nnc(C(C)(N)Cc3ccc(F)cc3)o2)cc(N(CCOC)CC2CC2C)n1.

What is the InChIKey of N-[4-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]ethanesulfonamide?

The InChIKey is WJXDOCTXXXLQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O4S/c1-5-38(34,35)32-22-13-19(14-23(29-22)33(10-11-36-4)16-20-12-17(20)2)24-30-31-25(37-24)26(3,28)15-18-6-8-21(27)9-7-18/h6-9,13-14,17,20H,5,10-12,15-16,28H2,1-4H3,(H,29,32).

What are the key properties of N-[4-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]ethanesulfonamide?

N-[4-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]ethanesulfonamide has a molecular weight of 546.67 g/mol, XLogP of 3.56, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 91144948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).