[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid

C20H29F3N4O5 — CID 127023301

IUPAC[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)c3cnc(C)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-14-10-21(4-6-24-3)11-18(14)12-22(5-7-25-13-18)17(23)16-9-19-15(2)8-20-16;3-2(4,5)1(6)7/h8-9,14H,4-7,10-13H2,1-3H3;(H,6,7)/t14-,18+;/m1./s1
InChIKeyAOPKLKGTSDKFDU-CQZNTPMBSA-N
MW462.47 g/mol
LogP1.48
Rot. Bonds4

About [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid

[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127023301) has the molecular formula C20H29F3N4O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127023301
Molecular FormulaC20H29F3N4O5
Molecular Weight462.47 g/mol
Exact Mass462.21
IUPAC Name[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)c3cnc(C)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-14-10-21(4-6-24-3)11-18(14)12-22(5-7-25-13-18)17(23)16-9-19-15(2)8-20-16;3-2(4,5)1(6)7/h8-9,14H,4-7,10-13H2,1-3H3;(H,6,7)/t14-,18+;/m1./s1
InChIKeyAOPKLKGTSDKFDU-CQZNTPMBSA-N
XLogP1.48
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 127023301) is [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid is COCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)c3cnc(C)cn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is AOPKLKGTSDKFDU-CQZNTPMBSA-N. The full InChI is InChI=1S/C18H28N4O3.C2HF3O2/c1-14-10-21(4-6-24-3)11-18(14)12-22(5-7-25-13-18)17(23)16-9-19-15(2)8-20-16;3-2(4,5)1(6)7/h8-9,14H,4-7,10-13H2,1-3H3;(H,6,7)/t14-,18+;/m1./s1.
What are the key properties of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.47 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).