N-[2-[5-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C26H29F3N4O6S4 — CID 67486655

About N-[2-[5-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-[2-[5-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 67486655) has the molecular formula C26H29F3N4O6S4 and a molecular weight of 678.80 g/mol. Its IUPAC name is N-[2-[5-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[5-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67486655
• Molecular Formula: C26H29F3N4O6S4
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.09
• IUPAC Name: N-[2-[5-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)N(c1cccc2cc(-c3ncc(CN4CCC(S(C)(=O)=O)C4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28N4O4S4.C2HF3O2/c1-16(2)28(36(31,32)22-8-5-11-33-22)21-7-4-6-17-12-20(26-23(17)21)24-25-13-18(34-24)14-27-10-9-19(15-27)35(3,29)30;3-2(4,5)1(6)7/h4-8,11-13,16,19,26H,9-10,14-15H2,1-3H3;(H,6,7)
• InChIKey: WPLKMCNVEJZGHT-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 140.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.80
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[5-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 67486655) is N-[2-[5-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[5-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[5-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is CC(C)N(c1cccc2cc(-c3ncc(CN4CCC(S(C)(=O)=O)C4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[5-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is WPLKMCNVEJZGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S4.C2HF3O2/c1-16(2)28(36(31,32)22-8-5-11-33-22)21-7-4-6-17-12-20(26-23(17)21)24-25-13-18(34-24)14-27-10-9-19(15-27)35(3,29)30;3-2(4,5)1(6)7/h4-8,11-13,16,19,26H,9-10,14-15H2,1-3H3;(H,6,7).

What are the key properties of N-[2-[5-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

N-[2-[5-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 678.80 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-propan-2-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67486655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).