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

C16H8ClF4N7 — CID 164549184

IUPAC6-chloro-7-fluoro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-5-carbonitrile
SMILESCn1c(-c2n[nH]c(C(F)(F)F)n2)c(-c2cn[nH]c2)c2cc(C#N)c(Cl)c(F)c21
InChIInChI=1S/C16H8ClF4N7/c1-28-12-8(2-6(3-22)10(17)11(12)18)9(7-4-23-24-5-7)13(28)14-25-15(27-26-14)16(19,20)21/h2,4-5H,1H3,(H,23,24)(H,25,26,27)
InChIKeyYWWWTOAVMTXKDI-UHFFFAOYSA-N
MW409.73 g/mol
LogP4.04
Rot. Bonds2

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

6-chloro-7-fluoro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-5-carbonitrile (PubChem CID 164549184) has the molecular formula C16H8ClF4N7 and a molecular weight of 409.73 g/mol. Its IUPAC name is 6-chloro-7-fluoro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-5-carbonitrile.

Molecular Properties

Compound Name6-chloro-7-fluoro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-5-carbonitrile
PubChem CID164549184
Molecular FormulaC16H8ClF4N7
Molecular Weight409.73 g/mol
Exact Mass409.05
IUPAC Name6-chloro-7-fluoro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-5-carbonitrile
SMILESCn1c(-c2n[nH]c(C(F)(F)F)n2)c(-c2cn[nH]c2)c2cc(C#N)c(Cl)c(F)c21
InChIInChI=1S/C16H8ClF4N7/c1-28-12-8(2-6(3-22)10(17)11(12)18)9(7-4-23-24-5-7)13(28)14-25-15(27-26-14)16(19,20)21/h2,4-5H,1H3,(H,23,24)(H,25,26,27)
InChIKeyYWWWTOAVMTXKDI-UHFFFAOYSA-N
XLogP4.04
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.73
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US12404261, Example 6
CID 164549129
US12404261, Example 16
CID 164549132
US12404261, Example 23
CID 164549138
US12404261, Example 110
CID 164549204
US12404261, Example 109
CID 164549295
US12404261, Example 27
CID 164549301
US12404261, Example 12
CID 164549315
US12404261, Example 19
CID 164549338
4-(6-chloro-5-fluoro-2,3-dihydroindol-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline-3-carbonitrile
CID 171341577
6-chloro-7-fluoro-N-[(1-methylpyrrol-2-yl)methyl]-5-phenyl-1H-indazol-3-amine
CID 11725714
6-chloro-7-fluoro-N-[(1-methylimidazol-2-yl)methyl]-5-phenyl-1H-indazol-3-amine
CID 22225623
6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole-7-carbonitrile;ethane
CID 164549284

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-5-carbonitrile?
The IUPAC name of 6-chloro-7-fluoro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-5-carbonitrile (CID 164549184) is 6-chloro-7-fluoro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-5-carbonitrile.
What is the SMILES notation for 6-chloro-7-fluoro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-5-carbonitrile?
The canonical SMILES for 6-chloro-7-fluoro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-5-carbonitrile is Cn1c(-c2n[nH]c(C(F)(F)F)n2)c(-c2cn[nH]c2)c2cc(C#N)c(Cl)c(F)c21.
What is the InChIKey of 6-chloro-7-fluoro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-5-carbonitrile?
The InChIKey is YWWWTOAVMTXKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF4N7/c1-28-12-8(2-6(3-22)10(17)11(12)18)9(7-4-23-24-5-7)13(28)14-25-15(27-26-14)16(19,20)21/h2,4-5H,1H3,(H,23,24)(H,25,26,27).
What are the key properties of 6-chloro-7-fluoro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-5-carbonitrile?
6-chloro-7-fluoro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-5-carbonitrile has a molecular weight of 409.73 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-5-carbonitrile is sourced from PubChem (CID 164549184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).