N-[(2S)-2-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-1-yl]methanesulfonamide

C21H26F2N8O4S — CID 140554395

About N-[(2S)-2-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-1-yl]methanesulfonamide

N-[(2S)-2-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-1-yl]methanesulfonamide (PubChem CID 140554395) has the molecular formula C21H26F2N8O4S and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[(2S)-2-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-1-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-1-yl]methanesulfonamide
• PubChem CID: 140554395
• Molecular Formula: C21H26F2N8O4S
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.18
• IUPAC Name: N-[(2S)-2-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-1-yl]methanesulfonamide
• SMILES: COc1cccc2c1nc(C(F)F)n2-c1nc([C@@H]2CCCN2NS(C)(=O)=O)nc(N2CCOCC2)n1
• InChI: InChI=1S/C21H26F2N8O4S/c1-34-15-7-3-5-13-16(15)24-19(17(22)23)31(13)21-26-18(14-6-4-8-30(14)28-36(2,32)33)25-20(27-21)29-9-11-35-12-10-29/h3,5,7,14,17,28H,4,6,8-12H2,1-2H3/t14-/m0/s1
• InChIKey: UBPGJFRHLLPBLK-AWEZNQCLSA-N
• XLogP: 1.59
• TPSA: 127.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-1-yl]methanesulfonamide?

The IUPAC name of N-[(2S)-2-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-1-yl]methanesulfonamide (CID 140554395) is N-[(2S)-2-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-1-yl]methanesulfonamide.

What is the SMILES notation for N-[(2S)-2-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-1-yl]methanesulfonamide?

The canonical SMILES for N-[(2S)-2-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-1-yl]methanesulfonamide is COc1cccc2c1nc(C(F)F)n2-c1nc([C@@H]2CCCN2NS(C)(=O)=O)nc(N2CCOCC2)n1.

What is the InChIKey of N-[(2S)-2-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-1-yl]methanesulfonamide?

The InChIKey is UBPGJFRHLLPBLK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26F2N8O4S/c1-34-15-7-3-5-13-16(15)24-19(17(22)23)31(13)21-26-18(14-6-4-8-30(14)28-36(2,32)33)25-20(27-21)29-9-11-35-12-10-29/h3,5,7,14,17,28H,4,6,8-12H2,1-2H3/t14-/m0/s1.

What are the key properties of N-[(2S)-2-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-1-yl]methanesulfonamide?

N-[(2S)-2-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-1-yl]methanesulfonamide has a molecular weight of 524.55 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-1-yl]methanesulfonamide is sourced from PubChem (CID 140554395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).