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

C18H17ClFN7O2 — CID 164549144

IUPAC3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(=O)N(C)C)n3)n(C)c2c(F)c1Cl
InChIInChI=1S/C18H17ClFN7O2/c1-26(2)18(28)17-23-16(24-25-17)15-11(8-6-21-22-7-8)9-5-10(29-4)12(19)13(20)14(9)27(15)3/h5-7H,1-4H3,(H,21,22)(H,23,24,25)
InChIKeyWZKSKTOUWWUJSS-UHFFFAOYSA-N
MW417.83 g/mol
LogP2.86
Rot. Bonds4

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

3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide (PubChem CID 164549144) has the molecular formula C18H17ClFN7O2 and a molecular weight of 417.83 g/mol. Its IUPAC name is 3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide
PubChem CID164549144
Molecular FormulaC18H17ClFN7O2
Molecular Weight417.83 g/mol
Exact Mass417.11
IUPAC Name3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(=O)N(C)C)n3)n(C)c2c(F)c1Cl
InChIInChI=1S/C18H17ClFN7O2/c1-26(2)18(28)17-23-16(24-25-17)15-11(8-6-21-22-7-8)9-5-10(29-4)12(19)13(20)14(9)27(15)3/h5-7H,1-4H3,(H,21,22)(H,23,24,25)
InChIKeyWZKSKTOUWWUJSS-UHFFFAOYSA-N
XLogP2.86
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.83
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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 104
CID 164549123
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 3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide (CID 164549144) is 3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide is COc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(=O)N(C)C)n3)n(C)c2c(F)c1Cl.
What is the InChIKey of 3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is WZKSKTOUWWUJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN7O2/c1-26(2)18(28)17-23-16(24-25-17)15-11(8-6-21-22-7-8)9-5-10(29-4)12(19)13(20)14(9)27(15)3/h5-7H,1-4H3,(H,21,22)(H,23,24,25).
What are the key properties of 3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide?
3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 417.83 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 164549144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).