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

C21H26F2N8O4S — CID 46917933

IUPACN-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]methanesulfonamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@H](NS(C)(=O)=O)C2)n1
InChIInChI=1S/C21H26F2N8O4S/c1-34-15-5-3-4-14-16(15)24-18(17(22)23)31(14)21-26-19(29-8-10-35-11-9-29)25-20(27-21)30-7-6-13(12-30)28-36(2,32)33/h3-5,13,17,28H,6-12H2,1-2H3/t13-/m0/s1
InChIKeyVWQDLBTXNFBSBK-ZDUSSCGKSA-N
MW524.55 g/mol
LogP1.12
Rot. Bonds7

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

N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 46917933) has the molecular formula C21H26F2N8O4S and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID46917933
Molecular FormulaC21H26F2N8O4S
Molecular Weight524.55 g/mol
Exact Mass524.18
IUPAC NameN-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]methanesulfonamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@H](NS(C)(=O)=O)C2)n1
InChIInChI=1S/C21H26F2N8O4S/c1-34-15-5-3-4-14-16(15)24-18(17(22)23)31(14)21-26-19(29-8-10-35-11-9-29)25-20(27-21)30-7-6-13(12-30)28-36(2,32)33/h3-5,13,17,28H,6-12H2,1-2H3/t13-/m0/s1
InChIKeyVWQDLBTXNFBSBK-ZDUSSCGKSA-N
XLogP1.12
TPSA127.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]methanesulfonamide (CID 46917933) is N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]methanesulfonamide is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@H](NS(C)(=O)=O)C2)n1.
What is the InChIKey of N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is VWQDLBTXNFBSBK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26F2N8O4S/c1-34-15-5-3-4-14-16(15)24-18(17(22)23)31(14)21-26-19(29-8-10-35-11-9-29)25-20(27-21)30-7-6-13(12-30)28-36(2,32)33/h3-5,13,17,28H,6-12H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]methanesulfonamide?
N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 524.55 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 46917933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).