N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)-N-methylethanesulfonamide

C24H33F2N9O4S — CID 46917358

IUPACN-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)-N-methylethanesulfonamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(N(C)S(=O)(=O)CCN(C)C)C2)n1
InChIInChI=1S/C24H33F2N9O4S/c1-31(2)10-13-40(36,37)32(3)16-14-34(15-16)23-28-22(33-8-11-39-12-9-33)29-24(30-23)35-17-6-5-7-18(38-4)19(17)27-21(35)20(25)26/h5-7,16,20H,8-15H2,1-4H3
InChIKeyKIWFGPGYSRGNNW-UHFFFAOYSA-N
MW581.65 g/mol
LogP1.01
Rot. Bonds10

About N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)-N-methylethanesulfonamide

N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)-N-methylethanesulfonamide (PubChem CID 46917358) has the molecular formula C24H33F2N9O4S and a molecular weight of 581.65 g/mol. Its IUPAC name is N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)-N-methylethanesulfonamide
PubChem CID46917358
Molecular FormulaC24H33F2N9O4S
Molecular Weight581.65 g/mol
Exact Mass581.23
IUPAC NameN-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)-N-methylethanesulfonamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(N(C)S(=O)(=O)CCN(C)C)C2)n1
InChIInChI=1S/C24H33F2N9O4S/c1-31(2)10-13-40(36,37)32(3)16-14-34(15-16)23-28-22(33-8-11-39-12-9-33)29-24(30-23)35-17-6-5-7-18(38-4)19(17)27-21(35)20(25)26/h5-7,16,20H,8-15H2,1-4H3
InChIKeyKIWFGPGYSRGNNW-UHFFFAOYSA-N
XLogP1.01
TPSA122.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)-N-methylethanesulfonamide?
The IUPAC name of N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)-N-methylethanesulfonamide (CID 46917358) is N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)-N-methylethanesulfonamide.
What is the SMILES notation for N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)-N-methylethanesulfonamide?
The canonical SMILES for N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)-N-methylethanesulfonamide is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(N(C)S(=O)(=O)CCN(C)C)C2)n1.
What is the InChIKey of N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)-N-methylethanesulfonamide?
The InChIKey is KIWFGPGYSRGNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N9O4S/c1-31(2)10-13-40(36,37)32(3)16-14-34(15-16)23-28-22(33-8-11-39-12-9-33)29-24(30-23)35-17-6-5-7-18(38-4)19(17)27-21(35)20(25)26/h5-7,16,20H,8-15H2,1-4H3.
What are the key properties of N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)-N-methylethanesulfonamide?
N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)-N-methylethanesulfonamide has a molecular weight of 581.65 g/mol, XLogP of 1.01, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-2-(dimethylamino)-N-methylethanesulfonamide is sourced from PubChem (CID 46917358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).