N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-(isoquinolin-7-ylmethyl)-3-(methoxymethyl)pyrazole-4-carboxamide

C27H26FN7O3 — CID 163284777

IUPACN-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-(isoquinolin-7-ylmethyl)-3-(methoxymethyl)pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc3ccncc3c2)cc1C(=O)NCc1c(-n2cc(C)nn2)ccc(OC)c1F
InChIInChI=1S/C27H26FN7O3/c1-17-13-35(33-31-17)24-6-7-25(38-3)26(28)21(24)12-30-27(36)22-15-34(32-23(22)16-37-2)14-18-4-5-19-8-9-29-11-20(19)10-18/h4-11,13,15H,12,14,16H2,1-3H3,(H,30,36)
InChIKeyXEGNQBGXYNSORH-UHFFFAOYSA-N
MW515.55 g/mol
LogP3.59
Rot. Bonds9

About N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-(isoquinolin-7-ylmethyl)-3-(methoxymethyl)pyrazole-4-carboxamide

N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-(isoquinolin-7-ylmethyl)-3-(methoxymethyl)pyrazole-4-carboxamide (PubChem CID 163284777) has the molecular formula C27H26FN7O3 and a molecular weight of 515.55 g/mol. Its IUPAC name is N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-(isoquinolin-7-ylmethyl)-3-(methoxymethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-(isoquinolin-7-ylmethyl)-3-(methoxymethyl)pyrazole-4-carboxamide
PubChem CID163284777
Molecular FormulaC27H26FN7O3
Molecular Weight515.55 g/mol
Exact Mass515.21
IUPAC NameN-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-(isoquinolin-7-ylmethyl)-3-(methoxymethyl)pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc3ccncc3c2)cc1C(=O)NCc1c(-n2cc(C)nn2)ccc(OC)c1F
InChIInChI=1S/C27H26FN7O3/c1-17-13-35(33-31-17)24-6-7-25(38-3)26(28)21(24)12-30-27(36)22-15-34(32-23(22)16-37-2)14-18-4-5-19-8-9-29-11-20(19)10-18/h4-11,13,15H,12,14,16H2,1-3H3,(H,30,36)
InChIKeyXEGNQBGXYNSORH-UHFFFAOYSA-N
XLogP3.59
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methoxy-2-(triazol-2-yl)benzamide
CID 57389318
N-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]oxyethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168295357
N-cyclohexyl-2-[3-(3,4-dimethylphenyl)-8-methoxy-1H-pyrazolo[4,3-c]quinolin-1-yl]acetamide
CID 16027285
US11180484, Example 1
CID 139301824
US11180484, Example 51
CID 139301836
US11180484, Example 52
CID 139301840
US11613527, Example 26
CID 156069275
US11613527, Example 130
CID 156069303
US11613527, Example 48
CID 156069343
US11613527, Example 2
CID 156069615
US11613527, Example 137
CID 156069645
US11613527, Example 17
CID 156069661

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-(isoquinolin-7-ylmethyl)-3-(methoxymethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-(isoquinolin-7-ylmethyl)-3-(methoxymethyl)pyrazole-4-carboxamide (CID 163284777) is N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-(isoquinolin-7-ylmethyl)-3-(methoxymethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-(isoquinolin-7-ylmethyl)-3-(methoxymethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-(isoquinolin-7-ylmethyl)-3-(methoxymethyl)pyrazole-4-carboxamide is COCc1nn(Cc2ccc3ccncc3c2)cc1C(=O)NCc1c(-n2cc(C)nn2)ccc(OC)c1F.
What is the InChIKey of N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-(isoquinolin-7-ylmethyl)-3-(methoxymethyl)pyrazole-4-carboxamide?
The InChIKey is XEGNQBGXYNSORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O3/c1-17-13-35(33-31-17)24-6-7-25(38-3)26(28)21(24)12-30-27(36)22-15-34(32-23(22)16-37-2)14-18-4-5-19-8-9-29-11-20(19)10-18/h4-11,13,15H,12,14,16H2,1-3H3,(H,30,36).
What are the key properties of N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-(isoquinolin-7-ylmethyl)-3-(methoxymethyl)pyrazole-4-carboxamide?
N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-(isoquinolin-7-ylmethyl)-3-(methoxymethyl)pyrazole-4-carboxamide has a molecular weight of 515.55 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-(isoquinolin-7-ylmethyl)-3-(methoxymethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 163284777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).