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

C18H16ClF3N6O2 — CID 164549228

IUPAC6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole
SMILESCOCC(F)(F)c1nc(-c2c(-c3cn[nH]c3)c3cc(OC)c(Cl)c(F)c3n2C)n[nH]1
InChIInChI=1S/C18H16ClF3N6O2/c1-28-14-9(4-10(30-3)12(19)13(14)20)11(8-5-23-24-6-8)15(28)16-25-17(27-26-16)18(21,22)7-29-2/h4-6H,7H2,1-3H3,(H,23,24)(H,25,26,27)
InChIKeyLFFWAMWEYJOIOK-UHFFFAOYSA-N
MW440.81 g/mol
LogP3.89
Rot. Bonds6

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

6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole (PubChem CID 164549228) has the molecular formula C18H16ClF3N6O2 and a molecular weight of 440.81 g/mol. Its IUPAC name is 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole.

Molecular Properties

Compound Name6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole
PubChem CID164549228
Molecular FormulaC18H16ClF3N6O2
Molecular Weight440.81 g/mol
Exact Mass440.10
IUPAC Name6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole
SMILESCOCC(F)(F)c1nc(-c2c(-c3cn[nH]c3)c3cc(OC)c(Cl)c(F)c3n2C)n[nH]1
InChIInChI=1S/C18H16ClF3N6O2/c1-28-14-9(4-10(30-3)12(19)13(14)20)11(8-5-23-24-6-8)15(28)16-25-17(27-26-16)18(21,22)7-29-2/h4-6H,7H2,1-3H3,(H,23,24)(H,25,26,27)
InChIKeyLFFWAMWEYJOIOK-UHFFFAOYSA-N
XLogP3.89
TPSA93.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole?
The IUPAC name of 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole (CID 164549228) is 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole.
What is the SMILES notation for 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole?
The canonical SMILES for 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole is COCC(F)(F)c1nc(-c2c(-c3cn[nH]c3)c3cc(OC)c(Cl)c(F)c3n2C)n[nH]1.
What is the InChIKey of 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole?
The InChIKey is LFFWAMWEYJOIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N6O2/c1-28-14-9(4-10(30-3)12(19)13(14)20)11(8-5-23-24-6-8)15(28)16-25-17(27-26-16)18(21,22)7-29-2/h4-6H,7H2,1-3H3,(H,23,24)(H,25,26,27).
What are the key properties of 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole?
6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole has a molecular weight of 440.81 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-7-fluoro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)indole is sourced from PubChem (CID 164549228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).