N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide

C21H19F3N4O4S — CID 11751978

IUPACN-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(S(=O)(=O)C(F)(F)F)c3)cc2cn1
InChIInChI=1S/C21H19F3N4O4S/c1-25-19(29)18-10-14-6-5-13(9-15(14)12-27-18)7-8-26-20(30)28-16-3-2-4-17(11-16)33(31,32)21(22,23)24/h2-6,9-12H,7-8H2,1H3,(H,25,29)(H2,26,28,30)
InChIKeyUPGDTCZNVAQHMJ-UHFFFAOYSA-N
MW480.47 g/mol
LogP3.25
Rot. Bonds6

About N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide

N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide (PubChem CID 11751978) has the molecular formula C21H19F3N4O4S and a molecular weight of 480.47 g/mol. Its IUPAC name is N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide
PubChem CID11751978
Molecular FormulaC21H19F3N4O4S
Molecular Weight480.47 g/mol
Exact Mass480.11
IUPAC NameN-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(S(=O)(=O)C(F)(F)F)c3)cc2cn1
InChIInChI=1S/C21H19F3N4O4S/c1-25-19(29)18-10-14-6-5-13(9-15(14)12-27-18)7-8-26-20(30)28-16-3-2-4-17(11-16)33(31,32)21(22,23)24/h2-6,9-12H,7-8H2,1H3,(H,25,29)(H2,26,28,30)
InChIKeyUPGDTCZNVAQHMJ-UHFFFAOYSA-N
XLogP3.25
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
The IUPAC name of N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide (CID 11751978) is N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide is CNC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(S(=O)(=O)C(F)(F)F)c3)cc2cn1.
What is the InChIKey of N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
The InChIKey is UPGDTCZNVAQHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4S/c1-25-19(29)18-10-14-6-5-13(9-15(14)12-27-18)7-8-26-20(30)28-16-3-2-4-17(11-16)33(31,32)21(22,23)24/h2-6,9-12H,7-8H2,1H3,(H,25,29)(H2,26,28,30).
What are the key properties of N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide has a molecular weight of 480.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 11751978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).