N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;methanol;trifluoromethylcyclohexane

C28H36F3N3O3S — CID 145315199

IUPACN-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;methanol;trifluoromethylcyclohexane
SMILESCCSc1ccc(CNC(=O)c2ccc3c(OC)nc(C)cc3c2)nc1.CO.FC(F)(F)C1CCCCC1
InChIInChI=1S/C20H21N3O2S.C7H11F3.CH4O/c1-4-26-17-7-6-16(21-12-17)11-22-19(24)14-5-8-18-15(10-14)9-13(2)23-20(18)25-3;8-7(9,10)6-4-2-1-3-5-6;1-2/h5-10,12H,4,11H2,1-3H3,(H,22,24);6H,1-5H2;2H,1H3
InChIKeySMCKNRCCIPHDCG-UHFFFAOYSA-N
MW551.68 g/mol
LogP6.73
Rot. Bonds6

About N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;methanol;trifluoromethylcyclohexane

N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;methanol;trifluoromethylcyclohexane (PubChem CID 145315199) has the molecular formula C28H36F3N3O3S and a molecular weight of 551.68 g/mol. Its IUPAC name is N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;methanol;trifluoromethylcyclohexane.

Molecular Properties

Compound NameN-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;methanol;trifluoromethylcyclohexane
PubChem CID145315199
Molecular FormulaC28H36F3N3O3S
Molecular Weight551.68 g/mol
Exact Mass551.24
IUPAC NameN-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;methanol;trifluoromethylcyclohexane
SMILESCCSc1ccc(CNC(=O)c2ccc3c(OC)nc(C)cc3c2)nc1.CO.FC(F)(F)C1CCCCC1
InChIInChI=1S/C20H21N3O2S.C7H11F3.CH4O/c1-4-26-17-7-6-16(21-12-17)11-22-19(24)14-5-8-18-15(10-14)9-13(2)23-20(18)25-3;8-7(9,10)6-4-2-1-3-5-6;1-2/h5-10,12H,4,11H2,1-3H3,(H,22,24);6H,1-5H2;2H,1H3
InChIKeySMCKNRCCIPHDCG-UHFFFAOYSA-N
XLogP6.73
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US9828369, Example 133
CID 118916599
(1R)-2-[[6-(difluoromethoxy)pyridin-3-yl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 135332697
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332763
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332764
(1S)-2-[[6-(difluoromethoxy)pyridin-3-yl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 135332774
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332811
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332812
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332819
N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-1-methoxyisoquinoline-5-carboxamide
CID 138671637
N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
CID 145315101
1-[(4,4-difluorocyclohexyl)methoxy]-N-[(4-ethylsulfinylphenyl)methyl]-3-methylisoquinoline-6-carboxamide;methanol
CID 145315104
N-[(4-ethylsulfanylphenyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
CID 145315112

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;methanol;trifluoromethylcyclohexane?
The IUPAC name of N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;methanol;trifluoromethylcyclohexane (CID 145315199) is N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;methanol;trifluoromethylcyclohexane.
What is the SMILES notation for N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;methanol;trifluoromethylcyclohexane?
The canonical SMILES for N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;methanol;trifluoromethylcyclohexane is CCSc1ccc(CNC(=O)c2ccc3c(OC)nc(C)cc3c2)nc1.CO.FC(F)(F)C1CCCCC1.
What is the InChIKey of N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;methanol;trifluoromethylcyclohexane?
The InChIKey is SMCKNRCCIPHDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S.C7H11F3.CH4O/c1-4-26-17-7-6-16(21-12-17)11-22-19(24)14-5-8-18-15(10-14)9-13(2)23-20(18)25-3;8-7(9,10)6-4-2-1-3-5-6;1-2/h5-10,12H,4,11H2,1-3H3,(H,22,24);6H,1-5H2;2H,1H3.
What are the key properties of N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;methanol;trifluoromethylcyclohexane?
N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;methanol;trifluoromethylcyclohexane has a molecular weight of 551.68 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;methanol;trifluoromethylcyclohexane is sourced from PubChem (CID 145315199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).