1-[(3,3-difluorocyclobutyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methylisoquinoline-6-carboxamide

C26H28F2N2O5S — CID 145315198

IUPAC1-[(3,3-difluorocyclobutyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methylisoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OCC4CC(F)(F)C4)nc(C)cc3c2)cc1
InChIInChI=1S/C26H28F2N2O5S/c1-3-36(33,34)21-7-4-18(5-8-21)23(14-31)30-24(32)19-6-9-22-20(11-19)10-16(2)29-25(22)35-15-17-12-26(27,28)13-17/h4-11,17,23,31H,3,12-15H2,1-2H3,(H,30,32)/t23-/m0/s1
InChIKeyARVRXKRAVQMKDA-QHCPKHFHSA-N
MW518.58 g/mol
LogP4.22
Rot. Bonds9

About 1-[(3,3-difluorocyclobutyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methylisoquinoline-6-carboxamide

1-[(3,3-difluorocyclobutyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methylisoquinoline-6-carboxamide (PubChem CID 145315198) has the molecular formula C26H28F2N2O5S and a molecular weight of 518.58 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclobutyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methylisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[(3,3-difluorocyclobutyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methylisoquinoline-6-carboxamide
PubChem CID145315198
Molecular FormulaC26H28F2N2O5S
Molecular Weight518.58 g/mol
Exact Mass518.17
IUPAC Name1-[(3,3-difluorocyclobutyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methylisoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OCC4CC(F)(F)C4)nc(C)cc3c2)cc1
InChIInChI=1S/C26H28F2N2O5S/c1-3-36(33,34)21-7-4-18(5-8-21)23(14-31)30-24(32)19-6-9-22-20(11-19)10-16(2)29-25(22)35-15-17-12-26(27,28)13-17/h4-11,17,23,31H,3,12-15H2,1-2H3,(H,30,32)/t23-/m0/s1
InChIKeyARVRXKRAVQMKDA-QHCPKHFHSA-N
XLogP4.22
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide
CID 135332645
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide
CID 135332646
4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide
CID 135332698
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
CID 135332736
N-[(2R)-2-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
CID 135332737
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
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-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
CID 141529948
N-[1-(4-ethylsulfanylphenyl)-2-hydroxyethyl]-1-methoxy-3-methylisoquinoline-6-carboxamide;trifluoromethylcyclohexane
CID 145315101

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclobutyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methylisoquinoline-6-carboxamide?
The IUPAC name of 1-[(3,3-difluorocyclobutyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methylisoquinoline-6-carboxamide (CID 145315198) is 1-[(3,3-difluorocyclobutyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methylisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[(3,3-difluorocyclobutyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methylisoquinoline-6-carboxamide?
The canonical SMILES for 1-[(3,3-difluorocyclobutyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methylisoquinoline-6-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OCC4CC(F)(F)C4)nc(C)cc3c2)cc1.
What is the InChIKey of 1-[(3,3-difluorocyclobutyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methylisoquinoline-6-carboxamide?
The InChIKey is ARVRXKRAVQMKDA-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28F2N2O5S/c1-3-36(33,34)21-7-4-18(5-8-21)23(14-31)30-24(32)19-6-9-22-20(11-19)10-16(2)29-25(22)35-15-17-12-26(27,28)13-17/h4-11,17,23,31H,3,12-15H2,1-2H3,(H,30,32)/t23-/m0/s1.
What are the key properties of 1-[(3,3-difluorocyclobutyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methylisoquinoline-6-carboxamide?
1-[(3,3-difluorocyclobutyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methylisoquinoline-6-carboxamide has a molecular weight of 518.58 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclobutyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methylisoquinoline-6-carboxamide is sourced from PubChem (CID 145315198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).