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

C16H12Cl2F2N6O — CID 164549258

IUPAC6,7-dichloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole
SMILESCOCC(F)(F)c1nc(-c2[nH]c3c(Cl)c(Cl)ccc3c2-c2cn[nH]c2)n[nH]1
InChIInChI=1S/C16H12Cl2F2N6O/c1-27-6-16(19,20)15-24-14(25-26-15)13-10(7-4-21-22-5-7)8-2-3-9(17)11(18)12(8)23-13/h2-5,23H,6H2,1H3,(H,21,22)(H,24,25,26)
InChIKeyQVRUFYNBYCWIPM-UHFFFAOYSA-N
MW413.22 g/mol
LogP4.39
Rot. Bonds5

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

6,7-dichloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole (PubChem CID 164549258) has the molecular formula C16H12Cl2F2N6O and a molecular weight of 413.22 g/mol. Its IUPAC name is 6,7-dichloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole.

Molecular Properties

Compound Name6,7-dichloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole
PubChem CID164549258
Molecular FormulaC16H12Cl2F2N6O
Molecular Weight413.22 g/mol
Exact Mass412.04
IUPAC Name6,7-dichloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole
SMILESCOCC(F)(F)c1nc(-c2[nH]c3c(Cl)c(Cl)ccc3c2-c2cn[nH]c2)n[nH]1
InChIInChI=1S/C16H12Cl2F2N6O/c1-27-6-16(19,20)15-24-14(25-26-15)13-10(7-4-21-22-5-7)8-2-3-9(17)11(18)12(8)23-13/h2-5,23H,6H2,1H3,(H,21,22)(H,24,25,26)
InChIKeyQVRUFYNBYCWIPM-UHFFFAOYSA-N
XLogP4.39
TPSA95.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6,7-dichloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole with MolForge

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Related Compounds

US20230391786, Example 12
CID 170426549
US20230391786, Example 103
CID 170427222
US20230391786, Example 110
CID 170427441
US20230391786, Example 49
CID 170427714
US20230391786, Example 46
CID 170610207
US12404261, Example 16
CID 164549132
US12404261, Example 23
CID 164549138
US12404261, Example 32
CID 164549141
US12404261, Example 13
CID 164549172
US12404261, Example 18
CID 164549205
US12404261, Example 78
CID 164549210
US12404261, Example 106
CID 164549219

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole?
The IUPAC name of 6,7-dichloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole (CID 164549258) is 6,7-dichloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole.
What is the SMILES notation for 6,7-dichloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole?
The canonical SMILES for 6,7-dichloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole is COCC(F)(F)c1nc(-c2[nH]c3c(Cl)c(Cl)ccc3c2-c2cn[nH]c2)n[nH]1.
What is the InChIKey of 6,7-dichloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole?
The InChIKey is QVRUFYNBYCWIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F2N6O/c1-27-6-16(19,20)15-24-14(25-26-15)13-10(7-4-21-22-5-7)8-2-3-9(17)11(18)12(8)23-13/h2-5,23H,6H2,1H3,(H,21,22)(H,24,25,26).
What are the key properties of 6,7-dichloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole?
6,7-dichloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole has a molecular weight of 413.22 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-2-[5-(1,1-difluoro-2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole is sourced from PubChem (CID 164549258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).