N-[(1S)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C24H28F2N6O5S2 — CID 169251420

About N-[(1S)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[(1S)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 169251420) has the molecular formula C24H28F2N6O5S2 and a molecular weight of 582.66 g/mol. Its IUPAC name is N-[(1S)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• PubChem CID: 169251420
• Molecular Formula: C24H28F2N6O5S2
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.15
• IUPAC Name: N-[(1S)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• SMILES: CCOc1cncc(-c2cnc(C(=O)N[C@H](CN3CC[C@@](C)(O)C3)c3cccc(NS(=O)(=O)C(F)F)c3)s2)n1
• InChI: InChI=1S/C24H28F2N6O5S2/c1-3-37-20-12-27-10-17(29-20)19-11-28-22(38-19)21(33)30-18(13-32-8-7-24(2,34)14-32)15-5-4-6-16(9-15)31-39(35,36)23(25)26/h4-6,9-12,18,23,31,34H,3,7-8,13-14H2,1-2H3,(H,30,33)/t18-,24-/m1/s1
• InChIKey: WJZFJQLFMFSLBW-HOYKHHGWSA-N
• XLogP: 2.89
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[(1S)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 169251420) is N-[(1S)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@H](CN3CC[C@@](C)(O)C3)c3cccc(NS(=O)(=O)C(F)F)c3)s2)n1.

What is the InChIKey of N-[(1S)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The InChIKey is WJZFJQLFMFSLBW-HOYKHHGWSA-N. The full InChI is InChI=1S/C24H28F2N6O5S2/c1-3-37-20-12-27-10-17(29-20)19-11-28-22(38-19)21(33)30-18(13-32-8-7-24(2,34)14-32)15-5-4-6-16(9-15)31-39(35,36)23(25)26/h4-6,9-12,18,23,31,34H,3,7-8,13-14H2,1-2H3,(H,30,33)/t18-,24-/m1/s1.

What are the key properties of N-[(1S)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

N-[(1S)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 582.66 g/mol, XLogP of 2.89, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]ethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 169251420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).