5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide

C28H23FN4O2 — CID 138510401

IUPAC5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3CF)c3cnccc23)c1
InChIInChI=1S/C28H23FN4O2/c1-35-22-9-5-6-19(14-22)23-11-10-20(25-17-30-13-12-24(23)25)16-31-28(34)26-18-32-33(27(26)15-29)21-7-3-2-4-8-21/h2-14,17-18H,15-16H2,1H3,(H,31,34)
InChIKeyLZSTVOUQAWWFFM-UHFFFAOYSA-N
MW466.52 g/mol
LogP5.50
Rot. Bonds7

About 5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide

5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 138510401) has the molecular formula C28H23FN4O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID138510401
Molecular FormulaC28H23FN4O2
Molecular Weight466.52 g/mol
Exact Mass466.18
IUPAC Name5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3CF)c3cnccc23)c1
InChIInChI=1S/C28H23FN4O2/c1-35-22-9-5-6-19(14-22)23-11-10-20(25-17-30-13-12-24(23)25)16-31-28(34)26-18-32-33(27(26)15-29)21-7-3-2-4-8-21/h2-14,17-18H,15-16H2,1H3,(H,31,34)
InChIKeyLZSTVOUQAWWFFM-UHFFFAOYSA-N
XLogP5.50
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-phenylpyridine-4-carboxamide
CID 118916588
5-bromo-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpyridine-3-carboxamide
CID 118916591
3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid
CID 130446727
4-(2-hydroxyphenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]benzamide
CID 118928930
(2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylpropanamide
CID 125465641
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 118916626
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118916555
2-[[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]methyl]phenol
CID 42797606
1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea
CID 7261153
3-fluoro-N-[(5-phenylisoquinolin-8-yl)methyl]benzamide
CID 7439016
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]propanamide
CID 118916533
2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 118928846

Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide (CID 138510401) is 5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide is COc1cccc(-c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3CF)c3cnccc23)c1.
What is the InChIKey of 5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is LZSTVOUQAWWFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O2/c1-35-22-9-5-6-19(14-22)23-11-10-20(25-17-30-13-12-24(23)25)16-31-28(34)26-18-32-33(27(26)15-29)21-7-3-2-4-8-21/h2-14,17-18H,15-16H2,1H3,(H,31,34).
What are the key properties of 5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide?
5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 138510401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).