2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine

C20H23ClFN7O2 — CID 164549136

IUPAC2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(CN(C)C)OC)n3)n(C)c2c(F)c1Cl
InChIInChI=1S/C20H23ClFN7O2/c1-28(2)9-13(31-5)19-25-20(27-26-19)18-14(10-7-23-24-8-10)11-6-12(30-4)15(21)16(22)17(11)29(18)3/h6-8,13H,9H2,1-5H3,(H,23,24)(H,25,26,27)
InChIKeyPJPHVGQNSVKDRZ-UHFFFAOYSA-N
MW447.90 g/mol
LogP3.40
Rot. Bonds7

About 2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine

2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine (PubChem CID 164549136) has the molecular formula C20H23ClFN7O2 and a molecular weight of 447.90 g/mol. Its IUPAC name is 2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine
PubChem CID164549136
Molecular FormulaC20H23ClFN7O2
Molecular Weight447.90 g/mol
Exact Mass447.16
IUPAC Name2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(CN(C)C)OC)n3)n(C)c2c(F)c1Cl
InChIInChI=1S/C20H23ClFN7O2/c1-28(2)9-13(31-5)19-25-20(27-26-19)18-14(10-7-23-24-8-10)11-6-12(30-4)15(21)16(22)17(11)29(18)3/h6-8,13H,9H2,1-5H3,(H,23,24)(H,25,26,27)
InChIKeyPJPHVGQNSVKDRZ-UHFFFAOYSA-N
XLogP3.40
TPSA96.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine with MolForge

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Related Compounds

US20230391786, Example 152
CID 170795239
US12404261, Example 83a
CID 164549112
US12404261, Example 73
CID 164549114
US12404261, Example 91
CID 164549115
US12404261, Example 82
CID 164549118
US12404261, Example 127
CID 164549120
US12404261, Example 63
CID 164549121
US12404261, Example 72
CID 164549122
US12404261, Example 60
CID 164549125
US12404261, Example 85
CID 164549127
US12404261, Example 41
CID 164549128
US12404261, Example 86
CID 164549131

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine (CID 164549136) is 2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine is COc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(CN(C)C)OC)n3)n(C)c2c(F)c1Cl.
What is the InChIKey of 2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine?
The InChIKey is PJPHVGQNSVKDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN7O2/c1-28(2)9-13(31-5)19-25-20(27-26-19)18-14(10-7-23-24-8-10)11-6-12(30-4)15(21)16(22)17(11)29(18)3/h6-8,13H,9H2,1-5H3,(H,23,24)(H,25,26,27).
What are the key properties of 2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine?
2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine has a molecular weight of 447.90 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-5-yl]-2-methoxy-N,N-dimethylethanamine is sourced from PubChem (CID 164549136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).