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

C18H16ClF2N7 — CID 164549284

IUPAC6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole-7-carbonitrile;ethane
SMILESCC.CC(F)(F)c1nc(-c2[nH]c3c(C#N)c(Cl)ccc3c2-c2cn[nH]c2)n[nH]1
InChIInChI=1S/C16H10ClF2N7.C2H6/c1-16(18,19)15-24-14(25-26-15)13-11(7-5-21-22-6-7)8-2-3-10(17)9(4-20)12(8)23-13;1-2/h2-3,5-6,23H,1H3,(H,21,22)(H,24,25,26);1-2H3
InChIKeyKILIQBPHAQMOQU-UHFFFAOYSA-N
MW403.82 g/mol
LogP5.01
Rot. Bonds3

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

6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole-7-carbonitrile;ethane (PubChem CID 164549284) has the molecular formula C18H16ClF2N7 and a molecular weight of 403.82 g/mol. Its IUPAC name is 6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole-7-carbonitrile;ethane.

Molecular Properties

Compound Name6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole-7-carbonitrile;ethane
PubChem CID164549284
Molecular FormulaC18H16ClF2N7
Molecular Weight403.82 g/mol
Exact Mass403.11
IUPAC Name6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole-7-carbonitrile;ethane
SMILESCC.CC(F)(F)c1nc(-c2[nH]c3c(C#N)c(Cl)ccc3c2-c2cn[nH]c2)n[nH]1
InChIInChI=1S/C16H10ClF2N7.C2H6/c1-16(18,19)15-24-14(25-26-15)13-11(7-5-21-22-6-7)8-2-3-10(17)9(4-20)12(8)23-13;1-2/h2-3,5-6,23H,1H3,(H,21,22)(H,24,25,26);1-2H3
InChIKeyKILIQBPHAQMOQU-UHFFFAOYSA-N
XLogP5.01
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.82
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole-7-carbonitrile;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US12404261, Example 6
CID 164549129
US12404261, Example 16
CID 164549132
US12404261, Example 23
CID 164549138
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 10
CID 164549226
US12404261, Example 11
CID 164549245
US12404261, Example 9
CID 164549258
US12404261, Example 14
CID 164549265

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole-7-carbonitrile;ethane?
The IUPAC name of 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) is 6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole-7-carbonitrile;ethane.
What is the SMILES notation for 6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole-7-carbonitrile;ethane?
The canonical SMILES for 6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole-7-carbonitrile;ethane is CC.CC(F)(F)c1nc(-c2[nH]c3c(C#N)c(Cl)ccc3c2-c2cn[nH]c2)n[nH]1.
What is the InChIKey of 6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole-7-carbonitrile;ethane?
The InChIKey is KILIQBPHAQMOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2N7.C2H6/c1-16(18,19)15-24-14(25-26-15)13-11(7-5-21-22-6-7)8-2-3-10(17)9(4-20)12(8)23-13;1-2/h2-3,5-6,23H,1H3,(H,21,22)(H,24,25,26);1-2H3.
What are the key properties of 6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole-7-carbonitrile;ethane?
6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole-7-carbonitrile;ethane has a molecular weight of 403.82 g/mol, XLogP of 5.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrazol-4-yl)-1H-indole-7-carbonitrile;ethane is sourced from PubChem (CID 164549284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).