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

C19H19ClFN7O2 — CID 164549187

IUPAC4-[5-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-3-yl]morpholine
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3nc(N4CCOCC4)n[nH]3)n(C)c2c(F)c1Cl
InChIInChI=1S/C19H19ClFN7O2/c1-27-16-11(7-12(29-2)14(20)15(16)21)13(10-8-22-23-9-10)17(27)18-24-19(26-25-18)28-3-5-30-6-4-28/h7-9H,3-6H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyHMLLIUNDJLFVEL-UHFFFAOYSA-N
MW431.86 g/mol
LogP2.99
Rot. Bonds4

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

4-[5-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-3-yl]morpholine (PubChem CID 164549187) has the molecular formula C19H19ClFN7O2 and a molecular weight of 431.86 g/mol. Its IUPAC name is 4-[5-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-3-yl]morpholine
PubChem CID164549187
Molecular FormulaC19H19ClFN7O2
Molecular Weight431.86 g/mol
Exact Mass431.13
IUPAC Name4-[5-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-3-yl]morpholine
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3nc(N4CCOCC4)n[nH]3)n(C)c2c(F)c1Cl
InChIInChI=1S/C19H19ClFN7O2/c1-27-16-11(7-12(29-2)14(20)15(16)21)13(10-8-22-23-9-10)17(27)18-24-19(26-25-18)28-3-5-30-6-4-28/h7-9H,3-6H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyHMLLIUNDJLFVEL-UHFFFAOYSA-N
XLogP2.99
TPSA96.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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 60
CID 164549125
US12404261, Example 85
CID 164549127
US12404261, Example 41
CID 164549128
US12404261, Example 86
CID 164549131
US12404261, Example 24
CID 164549133

Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-3-yl]morpholine (CID 164549187) is 4-[5-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-3-yl]morpholine is COc1cc2c(-c3cn[nH]c3)c(-c3nc(N4CCOCC4)n[nH]3)n(C)c2c(F)c1Cl.
What is the InChIKey of 4-[5-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-3-yl]morpholine?
The InChIKey is HMLLIUNDJLFVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN7O2/c1-27-16-11(7-12(29-2)14(20)15(16)21)13(10-8-22-23-9-10)17(27)18-24-19(26-25-18)28-3-5-30-6-4-28/h7-9H,3-6H2,1-2H3,(H,22,23)(H,24,25,26).
What are the key properties of 4-[5-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-3-yl]morpholine?
4-[5-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-3-yl]morpholine has a molecular weight of 431.86 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-chloro-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indol-2-yl]-1H-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 164549187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).