ethane;molecular hydrogen;2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1H-indole;2-[[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-indole

C40H48F6N8 — CID 156898003

IUPACethane;molecular hydrogen;2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1H-indole;2-[[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-indole
SMILESCC.FC(F)(F)c1ccc2[nH]c(CN3CCN(c4ccncc4)CC3)cc2c1.FC(F)(F)c1cccnc1N1CCN(Cc2cc3ccccc3[nH]2)CC1.[H][H].[H][H]
InChIInChI=1S/2C19H19F3N4.C2H6.2H2/c20-19(21,22)15-1-2-18-14(11-15)12-16(24-18)13-25-7-9-26(10-8-25)17-3-5-23-6-4-17;20-19(21,22)16-5-3-7-23-18(16)26-10-8-25(9-11-26)13-15-12-14-4-1-2-6-17(14)24-15;1-2;;/h1-6,11-12,24H,7-10,13H2;1-7,12,24H,8-11,13H2;1-2H3;2*1H
InChIKeyLEIZBPDZEOVVQW-UHFFFAOYSA-N
MW754.87 g/mol
LogP9.33
Rot. Bonds6

About ethane;molecular hydrogen;2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1H-indole;2-[[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-indole

ethane;molecular hydrogen;2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1H-indole;2-[[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-indole (PubChem CID 156898003) has the molecular formula C40H48F6N8 and a molecular weight of 754.87 g/mol. Its IUPAC name is ethane;molecular hydrogen;2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1H-indole;2-[[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Nameethane;molecular hydrogen;2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1H-indole;2-[[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-indole
PubChem CID156898003
Molecular FormulaC40H48F6N8
Molecular Weight754.87 g/mol
Exact Mass754.39
IUPAC Nameethane;molecular hydrogen;2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1H-indole;2-[[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-indole
SMILESCC.FC(F)(F)c1ccc2[nH]c(CN3CCN(c4ccncc4)CC3)cc2c1.FC(F)(F)c1cccnc1N1CCN(Cc2cc3ccccc3[nH]2)CC1.[H][H].[H][H]
InChIInChI=1S/2C19H19F3N4.C2H6.2H2/c20-19(21,22)15-1-2-18-14(11-15)12-16(24-18)13-25-7-9-26(10-8-25)17-3-5-23-6-4-17;20-19(21,22)16-5-3-7-23-18(16)26-10-8-25(9-11-26)13-15-12-14-4-1-2-6-17(14)24-15;1-2;;/h1-6,11-12,24H,7-10,13H2;1-7,12,24H,8-11,13H2;1-2H3;2*1H
InChIKeyLEIZBPDZEOVVQW-UHFFFAOYSA-N
XLogP9.33
TPSA70.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.87
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethane;molecular hydrogen;2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1H-indole;2-[[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-indole with MolForge

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Related Compounds

Panulisib
CID 56947515
N2-methyl-N4-(pyrimidin-2-ylmethyl)-5-(quinolin-6-yl)-7H-pyrrolo(2,3-d)pyrimidine-2,4-diamine
CID 133082038
2-Methyl-3-{[4-(Pyridin-2-Yl)piperazin-1-Yl]methyl}-1h-Indole
CID 2813100
5-Fluoro-2-((4-(2-pyridinyl)-1-piperazinyl)methyl)-1H-indole
CID 9796720
Urmc-099
CID 54764565
N-(2-methyl-4-(2-(pyrrolidin-1-yl)ethyl)phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 16046217
N-(2-methyl-4-(2-(piperidin-1-yl)ethyl)phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44416038
2-deuterio-5-[(2S,6R)-11-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-4-yl]quinoline-8-carbonitrile
CID 156388104
5-[(2S,6R)-11-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-4-yl]-2-deuterioquinoline-8-carbonitrile
CID 156388152
2-deuterio-5-[(2S,6R)-11-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-4-yl]quinoline-8-carbonitrile
CID 156388190
5-(5-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrazin-2-yl)-1H-indole
CID 46890772
5-(6-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyridin-3-yl)-1H-indole
CID 46890955

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1H-indole;2-[[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-indole?
The IUPAC name of ethane;molecular hydrogen;2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1H-indole;2-[[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-indole (CID 156898003) is ethane;molecular hydrogen;2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1H-indole;2-[[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-indole.
What is the SMILES notation for ethane;molecular hydrogen;2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1H-indole;2-[[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-indole?
The canonical SMILES for ethane;molecular hydrogen;2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1H-indole;2-[[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-indole is CC.FC(F)(F)c1ccc2[nH]c(CN3CCN(c4ccncc4)CC3)cc2c1.FC(F)(F)c1cccnc1N1CCN(Cc2cc3ccccc3[nH]2)CC1.[H][H].[H][H].
What is the InChIKey of ethane;molecular hydrogen;2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1H-indole;2-[[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-indole?
The InChIKey is LEIZBPDZEOVVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19F3N4.C2H6.2H2/c20-19(21,22)15-1-2-18-14(11-15)12-16(24-18)13-25-7-9-26(10-8-25)17-3-5-23-6-4-17;20-19(21,22)16-5-3-7-23-18(16)26-10-8-25(9-11-26)13-15-12-14-4-1-2-6-17(14)24-15;1-2;;/h1-6,11-12,24H,7-10,13H2;1-7,12,24H,8-11,13H2;1-2H3;2*1H.
What are the key properties of ethane;molecular hydrogen;2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1H-indole;2-[[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-indole?
ethane;molecular hydrogen;2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1H-indole;2-[[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-indole has a molecular weight of 754.87 g/mol, XLogP of 9.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1H-indole;2-[[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 156898003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).