N-[(4-ethylsulfonylphenyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide

C26H25F3N4O3S — CID 142476614

IUPACN-[(4-ethylsulfonylphenyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(c2ncc(C(F)(F)F)cn2)CC32CC2)cc1
InChIInChI=1S/C26H25F3N4O3S/c1-2-37(35,36)21-6-3-17(4-7-21)12-30-23(34)18-5-8-22-19(11-18)15-33(16-25(22)9-10-25)24-31-13-20(14-32-24)26(27,28)29/h3-8,11,13-14H,2,9-10,12,15-16H2,1H3,(H,30,34)
InChIKeyUNSOYUFWXSZPEW-UHFFFAOYSA-N
MW530.57 g/mol
LogP4.27
Rot. Bonds6

About N-[(4-ethylsulfonylphenyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide (PubChem CID 142476614) has the molecular formula C26H25F3N4O3S and a molecular weight of 530.57 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide
PubChem CID142476614
Molecular FormulaC26H25F3N4O3S
Molecular Weight530.57 g/mol
Exact Mass530.16
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(c2ncc(C(F)(F)F)cn2)CC32CC2)cc1
InChIInChI=1S/C26H25F3N4O3S/c1-2-37(35,36)21-6-3-17(4-7-21)12-30-23(34)18-5-8-22-19(11-18)15-33(16-25(22)9-10-25)24-31-13-20(14-32-24)26(27,28)29/h3-8,11,13-14H,2,9-10,12,15-16H2,1H3,(H,30,34)
InChIKeyUNSOYUFWXSZPEW-UHFFFAOYSA-N
XLogP4.27
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-ethylsulfonylphenyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

6-(2-amino-5-(4-(ethylsulfonyl)phenyl)pyridin-3-yl)-3,4-dihydroisoquinolin-1(2H)-one
CID 70655199
[2-[4-(2-Aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 90313594
4,4-Dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169080995
6-[2-[4-Fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169081000
6-[5-Fluoro-2-[[5-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170542189
4,4-Dimethyl-6-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169081037
[3-[[4-(4,4-Dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 169220699
4,4-Dimethyl-6-[2-[4-methyl-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169080974
4,4-Dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169081006
4,4-Dimethyl-6-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169081031
3-[3-(2-Aminopyrimidin-5-yl)-4-methylphenyl]sulfonyl-5-methylbenzamide
CID 172445135
6-[3-(2-aminopyrimidin-5-yl)-4-methylphenyl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 172460649

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide (CID 142476614) is N-[(4-ethylsulfonylphenyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CN(c2ncc(C(F)(F)F)cn2)CC32CC2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide?
The InChIKey is UNSOYUFWXSZPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3S/c1-2-37(35,36)21-6-3-17(4-7-21)12-30-23(34)18-5-8-22-19(11-18)15-33(16-25(22)9-10-25)24-31-13-20(14-32-24)26(27,28)29/h3-8,11,13-14H,2,9-10,12,15-16H2,1H3,(H,30,34).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide has a molecular weight of 530.57 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide is sourced from PubChem (CID 142476614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).