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

C15H6ClF4N7 — CID 164549129

IUPAC6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole-5-carbonitrile
SMILESN#Cc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(F)(F)F)n3)[nH]c2c(F)c1Cl
InChIInChI=1S/C15H6ClF4N7/c16-9-5(2-21)1-7-8(6-3-22-23-4-6)12(24-11(7)10(9)17)13-25-14(27-26-13)15(18,19)20/h1,3-4,24H,(H,22,23)(H,25,26,27)
InChIKeyWEKANCKBACZNLJ-UHFFFAOYSA-N
MW395.71 g/mol
LogP4.03
Rot. Bonds2

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

6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole-5-carbonitrile (PubChem CID 164549129) has the molecular formula C15H6ClF4N7 and a molecular weight of 395.71 g/mol. Its IUPAC name is 6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole-5-carbonitrile
PubChem CID164549129
Molecular FormulaC15H6ClF4N7
Molecular Weight395.71 g/mol
Exact Mass395.03
IUPAC Name6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole-5-carbonitrile
SMILESN#Cc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(F)(F)F)n3)[nH]c2c(F)c1Cl
InChIInChI=1S/C15H6ClF4N7/c16-9-5(2-21)1-7-8(6-3-22-23-4-6)12(24-11(7)10(9)17)13-25-14(27-26-13)15(18,19)20/h1,3-4,24H,(H,22,23)(H,25,26,27)
InChIKeyWEKANCKBACZNLJ-UHFFFAOYSA-N
XLogP4.03
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.71
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

US12404261, Example 16
CID 164549132
US12404261, Example 13
CID 164549172
US12404261, Example 8
CID 164549184
US12404261, Example 110
CID 164549204
US12404261, Example 18
CID 164549205
US12404261, Example 78
CID 164549210
US12404261, Example 11
CID 164549245
US12404261, Example 14
CID 164549265
US12404261, Example 109
CID 164549295
US12404261, Example 27
CID 164549301
US12404261, Example 19
CID 164549338
2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-6,7-difluoro-3-(1H-pyrazol-4-yl)-1H-indole;ethane
CID 164549148

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole-5-carbonitrile?
The IUPAC name of 6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole-5-carbonitrile (CID 164549129) is 6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole-5-carbonitrile?
The canonical SMILES for 6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole-5-carbonitrile is N#Cc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(F)(F)F)n3)[nH]c2c(F)c1Cl.
What is the InChIKey of 6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole-5-carbonitrile?
The InChIKey is WEKANCKBACZNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6ClF4N7/c16-9-5(2-21)1-7-8(6-3-22-23-4-6)12(24-11(7)10(9)17)13-25-14(27-26-13)15(18,19)20/h1,3-4,24H,(H,22,23)(H,25,26,27).
What are the key properties of 6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole-5-carbonitrile?
6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole-5-carbonitrile has a molecular weight of 395.71 g/mol, XLogP of 4.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 164549129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).