7-[hydroxy(pyridin-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C30H24F3N5O2 — CID 167314263

IUPAC7-[hydroxy(pyridin-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc2cncc(N3CCc4c(cc(C(O)c5ccncc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C30H24F3N5O2/c1-17-3-4-19-14-35-15-26(22(19)11-17)38-10-7-21-23(25-16-37(2)36-28(25)30(31,32)33)12-20(13-24(21)29(38)40)27(39)18-5-8-34-9-6-18/h3-6,8-9,11-16,27,39H,7,10H2,1-2H3
InChIKeyFCODJPCISAYUKB-UHFFFAOYSA-N
MW543.55 g/mol
LogP5.64
Rot. Bonds4

About 7-[hydroxy(pyridin-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

7-[hydroxy(pyridin-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314263) has the molecular formula C30H24F3N5O2 and a molecular weight of 543.55 g/mol. Its IUPAC name is 7-[hydroxy(pyridin-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[hydroxy(pyridin-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID167314263
Molecular FormulaC30H24F3N5O2
Molecular Weight543.55 g/mol
Exact Mass543.19
IUPAC Name7-[hydroxy(pyridin-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc2cncc(N3CCc4c(cc(C(O)c5ccncc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C30H24F3N5O2/c1-17-3-4-19-14-35-15-26(22(19)11-17)38-10-7-21-23(25-16-37(2)36-28(25)30(31,32)33)12-20(13-24(21)29(38)40)27(39)18-5-8-34-9-6-18/h3-6,8-9,11-16,27,39H,7,10H2,1-2H3
InChIKeyFCODJPCISAYUKB-UHFFFAOYSA-N
XLogP5.64
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[2-[3-(1-Methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoic acid
CID 168283145
2-fluoro-N-(5-(2-hydroxypropan-2-yl)-6''-phenyl-[2,3''-bipyridin]-5''-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393551
(R)-N-(6-(2-hydroxypropanoyl)-2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393258
N-(6-(2-hydroxypropan-2-yl)-2-phenylpyridin-3-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393469
N-[6-(1,2-dihydroxyethyl)-2-phenylpyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118411509
5''-(2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6''-phenyl-[2,3''-bipyridine]-5-carboxylic acid
CID 118411513
N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 24803057
1-[5-(5-Hydroxymethylpyridin-2-yl)-1-(6-methylpyridin-3-yl)-1H-pyrazole-3-carbonyl]-4,4-difluoropiperidine
CID 59003571
1-[5-(5-Hydroxymethylpyridin-2-yl)-1-(pyridin-3-yl)-1H-pyrazole-3-carbonyl]-4,4-difluoropiperidine
CID 59684369
N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-(2,3,3-trifluoroprop-1-enyl)benzamide
CID 68702635
N-[7-(1-hydroxyethyl)-1,5-naphthyridin-3-yl]-2-methyl-4-(3,3,3-trifluoroprop-1-enyl)benzamide
CID 68706911
rac-4-((4R,7R)-7-hydroxy-1-methyl-3-(pyridin-2-yl)-7-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl)-3-methyl-N-(2-methylpyridin-3-yl)benzamide
CID 90233214

Frequently Asked Questions

What is the IUPAC name of 7-[hydroxy(pyridin-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[hydroxy(pyridin-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314263) is 7-[hydroxy(pyridin-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[hydroxy(pyridin-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[hydroxy(pyridin-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is Cc1ccc2cncc(N3CCc4c(cc(C(O)c5ccncc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.
What is the InChIKey of 7-[hydroxy(pyridin-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is FCODJPCISAYUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N5O2/c1-17-3-4-19-14-35-15-26(22(19)11-17)38-10-7-21-23(25-16-37(2)36-28(25)30(31,32)33)12-20(13-24(21)29(38)40)27(39)18-5-8-34-9-6-18/h3-6,8-9,11-16,27,39H,7,10H2,1-2H3.
What are the key properties of 7-[hydroxy(pyridin-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
7-[hydroxy(pyridin-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 543.55 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[hydroxy(pyridin-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).