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

C17H16F4N6 — CID 164549148

IUPAC2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-6,7-difluoro-3-(1H-pyrazol-4-yl)-1H-indole;ethane
SMILESCC.CC(F)(F)c1nc(-c2[nH]c3c(F)c(F)ccc3c2-c2cn[nH]c2)n[nH]1
InChIInChI=1S/C15H10F4N6.C2H6/c1-15(18,19)14-23-13(24-25-14)12-9(6-4-20-21-5-6)7-2-3-8(16)10(17)11(7)22-12;1-2/h2-5,22H,1H3,(H,20,21)(H,23,24,25);1-2H3
InChIKeyFEDPTANVAOPWPM-UHFFFAOYSA-N
MW380.35 g/mol
LogP4.76
Rot. Bonds3

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

2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-6,7-difluoro-3-(1H-pyrazol-4-yl)-1H-indole;ethane (PubChem CID 164549148) has the molecular formula C17H16F4N6 and a molecular weight of 380.35 g/mol. Its IUPAC name is 2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-6,7-difluoro-3-(1H-pyrazol-4-yl)-1H-indole;ethane.

Molecular Properties

Compound Name2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-6,7-difluoro-3-(1H-pyrazol-4-yl)-1H-indole;ethane
PubChem CID164549148
Molecular FormulaC17H16F4N6
Molecular Weight380.35 g/mol
Exact Mass380.14
IUPAC Name2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-6,7-difluoro-3-(1H-pyrazol-4-yl)-1H-indole;ethane
SMILESCC.CC(F)(F)c1nc(-c2[nH]c3c(F)c(F)ccc3c2-c2cn[nH]c2)n[nH]1
InChIInChI=1S/C15H10F4N6.C2H6/c1-15(18,19)14-23-13(24-25-14)12-9(6-4-20-21-5-6)7-2-3-8(16)10(17)11(7)22-12;1-2/h2-5,22H,1H3,(H,20,21)(H,23,24,25);1-2H3
InChIKeyFEDPTANVAOPWPM-UHFFFAOYSA-N
XLogP4.76
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2,5-Difluorobenzyl)-1h-Pyrazol-4-Yl]-5-(1-Methyl-1h-Pyrazol-4-Yl)-1h-Pyrrolo[2,3-B]pyridine
CID 71604335
7-Fluoro-4-(5-Methyl-3h-Imidazo[4,5-B]pyridin-6-Yl)-2,4-Dihydropyrazolo[4,3-B]indole
CID 73426341
6-fluoro-3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471924
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471936
3-(1-(2-fluorobenzyl)-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 71818269
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 71818270
3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 71818271
3-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 71818562
3-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 71818563
3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 71818564
3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 71818565
3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 71818703

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-6,7-difluoro-3-(1H-pyrazol-4-yl)-1H-indole;ethane?
The IUPAC name of 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) is 2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-6,7-difluoro-3-(1H-pyrazol-4-yl)-1H-indole;ethane.
What is the SMILES notation for 2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-6,7-difluoro-3-(1H-pyrazol-4-yl)-1H-indole;ethane?
The canonical SMILES for 2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-6,7-difluoro-3-(1H-pyrazol-4-yl)-1H-indole;ethane is CC.CC(F)(F)c1nc(-c2[nH]c3c(F)c(F)ccc3c2-c2cn[nH]c2)n[nH]1.
What is the InChIKey of 2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-6,7-difluoro-3-(1H-pyrazol-4-yl)-1H-indole;ethane?
The InChIKey is FEDPTANVAOPWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N6.C2H6/c1-15(18,19)14-23-13(24-25-14)12-9(6-4-20-21-5-6)7-2-3-8(16)10(17)11(7)22-12;1-2/h2-5,22H,1H3,(H,20,21)(H,23,24,25);1-2H3.
What are the key properties of 2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-6,7-difluoro-3-(1H-pyrazol-4-yl)-1H-indole;ethane?
2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-6,7-difluoro-3-(1H-pyrazol-4-yl)-1H-indole;ethane has a molecular weight of 380.35 g/mol, XLogP of 4.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]-6,7-difluoro-3-(1H-pyrazol-4-yl)-1H-indole;ethane is sourced from PubChem (CID 164549148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).