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

C28H32FN7O3 — CID 162779180

IUPACN-[[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc3c(c2)CN(C)CC3)cc1C(=O)NCc1c(-n2cnc(C)n2)ccc(OC)c1F
InChIInChI=1S/C28H32FN7O3/c1-18-31-17-36(32-18)25-7-8-26(39-4)27(29)22(25)12-30-28(37)23-15-35(33-24(23)16-38-3)13-19-5-6-20-9-10-34(2)14-21(20)11-19/h5-8,11,15,17H,9-10,12-14,16H2,1-4H3,(H,30,37)
InChIKeySZIMMYXTRPVACP-UHFFFAOYSA-N
MW533.61 g/mol
LogP3.03
Rot. Bonds9

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

N-[[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide (PubChem CID 162779180) has the molecular formula C28H32FN7O3 and a molecular weight of 533.61 g/mol. Its IUPAC name is N-[[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide
PubChem CID162779180
Molecular FormulaC28H32FN7O3
Molecular Weight533.61 g/mol
Exact Mass533.26
IUPAC NameN-[[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc3c(c2)CN(C)CC3)cc1C(=O)NCc1c(-n2cnc(C)n2)ccc(OC)c1F
InChIInChI=1S/C28H32FN7O3/c1-18-31-17-36(32-18)25-7-8-26(39-4)27(29)22(25)12-30-28(37)23-15-35(33-24(23)16-38-3)13-19-5-6-20-9-10-34(2)14-21(20)11-19/h5-8,11,15,17H,9-10,12-14,16H2,1-4H3,(H,30,37)
InChIKeySZIMMYXTRPVACP-UHFFFAOYSA-N
XLogP3.03
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]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-[[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide (CID 162779180) is N-[[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc3c(c2)CN(C)CC3)cc1C(=O)NCc1c(-n2cnc(C)n2)ccc(OC)c1F.
What is the InChIKey of N-[[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is SZIMMYXTRPVACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O3/c1-18-31-17-36(32-18)25-7-8-26(39-4)27(29)22(25)12-30-28(37)23-15-35(33-24(23)16-38-3)13-19-5-6-20-9-10-34(2)14-21(20)11-19/h5-8,11,15,17H,9-10,12-14,16H2,1-4H3,(H,30,37).
What are the key properties of N-[[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide?
N-[[2-fluoro-3-methoxy-6-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 3.03, 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-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 162779180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).