N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C28H21F3N4O2 — CID 118928942

IUPACN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)c3cnccc23)c1
InChIInChI=1S/C28H21F3N4O2/c1-37-21-9-5-6-18(14-21)22-11-10-19(24-16-32-13-12-23(22)24)15-33-27(36)25-17-34-35(26(25)28(29,30)31)20-7-3-2-4-8-20/h2-14,16-17H,15H2,1H3,(H,33,36)
InChIKeyYZUPSCFJMJJHFE-UHFFFAOYSA-N
MW502.50 g/mol
LogP6.04
Rot. Bonds6

About N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 118928942) has the molecular formula C28H21F3N4O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID118928942
Molecular FormulaC28H21F3N4O2
Molecular Weight502.50 g/mol
Exact Mass502.16
IUPAC NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)c3cnccc23)c1
InChIInChI=1S/C28H21F3N4O2/c1-37-21-9-5-6-18(14-21)22-11-10-19(24-16-32-13-12-23(22)24)15-33-27(36)25-17-34-35(26(25)28(29,30)31)20-7-3-2-4-8-20/h2-14,16-17H,15H2,1H3,(H,33,36)
InChIKeyYZUPSCFJMJJHFE-UHFFFAOYSA-N
XLogP6.04
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dimethyl-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188591
2,5-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188593
2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188595
2-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188598
5-ethyl-2-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188599
2-methyl-5-propan-2-yl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188600
2-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188603
2-methyl-5-phenyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188604
6-(3-Methoxyphenyl)-2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]pyridazin-3-one
CID 168270285
N-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]oxyethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168295357
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)quinoline-4-carboxamide
CID 995873
2-(2,5-dimethoxyphenyl)-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-quinolinecarboxamide
CID 1293020

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 118928942) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1cccc(-c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)c3cnccc23)c1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is YZUPSCFJMJJHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O2/c1-37-21-9-5-6-18(14-21)22-11-10-19(24-16-32-13-12-23(22)24)15-33-27(36)25-17-34-35(26(25)28(29,30)31)20-7-3-2-4-8-20/h2-14,16-17H,15H2,1H3,(H,33,36).
What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 502.50 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 118928942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).