3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide

C26H30F2N4O4S — CID 168941105

About 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide

3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide (PubChem CID 168941105) has the molecular formula C26H30F2N4O4S and a molecular weight of 532.61 g/mol. Its IUPAC name is 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide.

Molecular Properties

• Compound Name: 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide
• PubChem CID: 168941105
• Molecular Formula: C26H30F2N4O4S
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.20
• IUPAC Name: 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide
• SMILES: CN(C(=O)CCN(C)S(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(-c2cc3ccccc3[nH]2)c1)C1COC1
• InChI: InChI=1S/C26H30F2N4O4S/c1-30(11-9-25(33)31(2)19-15-36-16-19)37(34,35)20-7-8-24(32-12-10-26(27,28)17-32)21(14-20)23-13-18-5-3-4-6-22(18)29-23/h3-8,13-14,19,29H,9-12,15-17H2,1-2H3
• InChIKey: OEDXZOKQKWROFP-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide?

The IUPAC name of 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide (CID 168941105) is 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide.

What is the SMILES notation for 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide?

The canonical SMILES for 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide is CN(C(=O)CCN(C)S(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(-c2cc3ccccc3[nH]2)c1)C1COC1.

What is the InChIKey of 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide?

The InChIKey is OEDXZOKQKWROFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O4S/c1-30(11-9-25(33)31(2)19-15-36-16-19)37(34,35)20-7-8-24(32-12-10-26(27,28)17-32)21(14-20)23-13-18-5-3-4-6-22(18)29-23/h3-8,13-14,19,29H,9-12,15-17H2,1-2H3.

What are the key properties of 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide?

3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide has a molecular weight of 532.61 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide is sourced from PubChem (CID 168941105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).