ethyl 5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate

C27H27F3N4O2 — CID 166989304

IUPACethyl 5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cccnc2C(F)(F)F)c(C)nc1N1CCC2(CC1)Cc1ccccc1C2
InChIInChI=1S/C27H27F3N4O2/c1-3-36-25(35)22-24(32-17(2)21(33-22)20-9-6-12-31-23(20)27(28,29)30)34-13-10-26(11-14-34)15-18-7-4-5-8-19(18)16-26/h4-9,12H,3,10-11,13-16H2,1-2H3
InChIKeyDVKJHUUASVSJHE-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.43
Rot. Bonds4

About ethyl 5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate

ethyl 5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate (PubChem CID 166989304) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is ethyl 5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate
PubChem CID166989304
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC Nameethyl 5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cccnc2C(F)(F)F)c(C)nc1N1CCC2(CC1)Cc1ccccc1C2
InChIInChI=1S/C27H27F3N4O2/c1-3-36-25(35)22-24(32-17(2)21(33-22)20-9-6-12-31-23(20)27(28,29)30)34-13-10-26(11-14-34)15-18-7-4-5-8-19(18)16-26/h4-9,12H,3,10-11,13-16H2,1-2H3
InChIKeyDVKJHUUASVSJHE-UHFFFAOYSA-N
XLogP5.43
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-chloro-5-methyl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate
CID 155388726
6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carboxamide
CID 155401025
ethyl 6-(3-chloro-2-methoxy-4-pyridinyl)-3-(4,4-dimethylpiperidin-1-yl)-5-methylpyrazine-2-carboxylate
CID 163576504
[6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol
CID 152847395
tert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium
CID 175969384
1'-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-5-(trifluoromethyl)spiro[1,3-dihydroindene-2,4'-piperidine]
CID 166989500
ethyl 2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 2782648
ethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
CID 135030027
[7-(2-fluorophenyl)-6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-3-yl]methanol
CID 168944229
ethyl 6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate
CID 145442901
1'-[7-(2,3-difluoro-4-methoxyphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]
CID 168943952
ethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 59240545

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate (CID 166989304) is ethyl 5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate is CCOC(=O)c1nc(-c2cccnc2C(F)(F)F)c(C)nc1N1CCC2(CC1)Cc1ccccc1C2.
What is the InChIKey of ethyl 5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate?
The InChIKey is DVKJHUUASVSJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-3-36-25(35)22-24(32-17(2)21(33-22)20-9-6-12-31-23(20)27(28,29)30)34-13-10-26(11-14-34)15-18-7-4-5-8-19(18)16-26/h4-9,12H,3,10-11,13-16H2,1-2H3.
What are the key properties of ethyl 5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate?
ethyl 5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate has a molecular weight of 496.53 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl-6-[2-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxylate is sourced from PubChem (CID 166989304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).