7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C24H21F3N4O3S — CID 66721650

IUPAC7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)CN(C(=O)Nc2ccc(SC(F)(F)F)cc2)CC3)ccn1
InChIInChI=1S/C24H21F3N4O3S/c1-28-22(32)21-13-19(8-10-29-21)34-18-5-2-15-9-11-31(14-16(15)12-18)23(33)30-17-3-6-20(7-4-17)35-24(25,26)27/h2-8,10,12-13H,9,11,14H2,1H3,(H,28,32)(H,30,33)
InChIKeyPORGMMGWNOLBHC-UHFFFAOYSA-N
MW502.52 g/mol
LogP5.44
Rot. Bonds5

About 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 66721650) has the molecular formula C24H21F3N4O3S and a molecular weight of 502.52 g/mol. Its IUPAC name is 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID66721650
Molecular FormulaC24H21F3N4O3S
Molecular Weight502.52 g/mol
Exact Mass502.13
IUPAC Name7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)CN(C(=O)Nc2ccc(SC(F)(F)F)cc2)CC3)ccn1
InChIInChI=1S/C24H21F3N4O3S/c1-28-22(32)21-13-19(8-10-29-21)34-18-5-2-15-9-11-31(14-16(15)12-18)23(33)30-17-3-6-20(7-4-17)35-24(25,26)27/h2-8,10,12-13H,9,11,14H2,1H3,(H,28,32)(H,30,33)
InChIKeyPORGMMGWNOLBHC-UHFFFAOYSA-N
XLogP5.44
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-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

N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane
CID 160554517
N-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 69434633
N-(4-fluorophenyl)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydroindole-1-carboxamide
CID 90939443
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 58902269
N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane
CID 162206911
N-methyl-4-[4-[2-[(4-methylsulfanylphenyl)carbamoyl]hydrazinyl]phenoxy]pyridine-2-carboxamide
CID 11407586
N-methyl-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 23634270
4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 46842980
4-[4-[(3-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 131953290
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 58902262

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 66721650) is 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)CN(C(=O)Nc2ccc(SC(F)(F)F)cc2)CC3)ccn1.
What is the InChIKey of 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is PORGMMGWNOLBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3S/c1-28-22(32)21-13-19(8-10-29-21)34-18-5-2-15-9-11-31(14-16(15)12-18)23(33)30-17-3-6-20(7-4-17)35-24(25,26)27/h2-8,10,12-13H,9,11,14H2,1H3,(H,28,32)(H,30,33).
What are the key properties of 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 502.52 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 66721650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).