N-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine

C20H17FN4O — CID 58082646

IUPACN-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine
SMILESCOc1ccc(F)c(CNc2cc3cc(-c4cn[nH]c4)ccc3cn2)c1
InChIInChI=1S/C20H17FN4O/c1-26-18-4-5-19(21)16(7-18)10-23-20-8-15-6-13(17-11-24-25-12-17)2-3-14(15)9-22-20/h2-9,11-12H,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyJPKQBNAOYRVEAI-UHFFFAOYSA-N
MW348.38 g/mol
LogP4.38
Rot. Bonds5

About N-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine

N-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine (PubChem CID 58082646) has the molecular formula C20H17FN4O and a molecular weight of 348.38 g/mol. Its IUPAC name is N-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine
PubChem CID58082646
Molecular FormulaC20H17FN4O
Molecular Weight348.38 g/mol
Exact Mass348.14
IUPAC NameN-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine
SMILESCOc1ccc(F)c(CNc2cc3cc(-c4cn[nH]c4)ccc3cn2)c1
InChIInChI=1S/C20H17FN4O/c1-26-18-4-5-19(21)16(7-18)10-23-20-8-15-6-13(17-11-24-25-12-17)2-3-14(15)9-22-20/h2-9,11-12H,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyJPKQBNAOYRVEAI-UHFFFAOYSA-N
XLogP4.38
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine?
The IUPAC name of N-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine (CID 58082646) is N-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine?
The canonical SMILES for N-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine is COc1ccc(F)c(CNc2cc3cc(-c4cn[nH]c4)ccc3cn2)c1.
What is the InChIKey of N-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine?
The InChIKey is JPKQBNAOYRVEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O/c1-26-18-4-5-19(21)16(7-18)10-23-20-8-15-6-13(17-11-24-25-12-17)2-3-14(15)9-22-20/h2-9,11-12H,10H2,1H3,(H,22,23)(H,24,25).
What are the key properties of N-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine?
N-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine has a molecular weight of 348.38 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 58082646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).