N-[[6-(3-ethyl-1,2,4-triazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide

C29H34FN7O3 — CID 162779154

IUPACN-[[6-(3-ethyl-1,2,4-triazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide
SMILESCCc1ncn(-c2ccc(OC)c(F)c2CNC(=O)c2cn(Cc3ccc4c(c3)CN(C)CC4)nc2COC)n1
InChIInChI=1S/C29H34FN7O3/c1-5-27-32-18-37(34-27)25-8-9-26(40-4)28(30)22(25)13-31-29(38)23-16-36(33-24(23)17-39-3)14-19-6-7-20-10-11-35(2)15-21(20)12-19/h6-9,12,16,18H,5,10-11,13-15,17H2,1-4H3,(H,31,38)
InChIKeyZMNZVGIMJPIAMH-UHFFFAOYSA-N
MW547.64 g/mol
LogP3.29
Rot. Bonds10

About N-[[6-(3-ethyl-1,2,4-triazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide

N-[[6-(3-ethyl-1,2,4-triazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide (PubChem CID 162779154) has the molecular formula C29H34FN7O3 and a molecular weight of 547.64 g/mol. Its IUPAC name is N-[[6-(3-ethyl-1,2,4-triazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[6-(3-ethyl-1,2,4-triazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide
PubChem CID162779154
Molecular FormulaC29H34FN7O3
Molecular Weight547.64 g/mol
Exact Mass547.27
IUPAC NameN-[[6-(3-ethyl-1,2,4-triazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide
SMILESCCc1ncn(-c2ccc(OC)c(F)c2CNC(=O)c2cn(Cc3ccc4c(c3)CN(C)CC4)nc2COC)n1
InChIInChI=1S/C29H34FN7O3/c1-5-27-32-18-37(34-27)25-8-9-26(40-4)28(30)22(25)13-31-29(38)23-16-36(33-24(23)17-39-3)14-19-6-7-20-10-11-35(2)15-21(20)12-19/h6-9,12,16,18H,5,10-11,13-15,17H2,1-4H3,(H,31,38)
InChIKeyZMNZVGIMJPIAMH-UHFFFAOYSA-N
XLogP3.29
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[6-(3-ethyl-1,2,4-triazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

US11180484, Example 60
CID 132190780
US11180484, Reference Example K
CID 132203422
US11180484, Example 86
CID 139301811
US11180484, Example 39
CID 139301841
N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
CID 139301849
US11180484, Example 87
CID 139301856
US11180484, Example 83
CID 139301859
N-(2-(4-fluorophenoxy)ethyl)-3-(4-isopropylphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 44579647
US11180484, Example 58
CID 121365010
US11180484, Example 88
CID 132190827
US11613527, Example 26
CID 156069275
US11613527, Example 130
CID 156069303

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3-ethyl-1,2,4-triazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[[6-(3-ethyl-1,2,4-triazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide (CID 162779154) is N-[[6-(3-ethyl-1,2,4-triazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[[6-(3-ethyl-1,2,4-triazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[[6-(3-ethyl-1,2,4-triazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide is CCc1ncn(-c2ccc(OC)c(F)c2CNC(=O)c2cn(Cc3ccc4c(c3)CN(C)CC4)nc2COC)n1.
What is the InChIKey of N-[[6-(3-ethyl-1,2,4-triazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is ZMNZVGIMJPIAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O3/c1-5-27-32-18-37(34-27)25-8-9-26(40-4)28(30)22(25)13-31-29(38)23-16-36(33-24(23)17-39-3)14-19-6-7-20-10-11-35(2)15-21(20)12-19/h6-9,12,16,18H,5,10-11,13-15,17H2,1-4H3,(H,31,38).
What are the key properties of N-[[6-(3-ethyl-1,2,4-triazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide?
N-[[6-(3-ethyl-1,2,4-triazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3-ethyl-1,2,4-triazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 162779154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).