2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one

C18H23F3N4O2 — CID 72873419

IUPAC2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cnc(CN2CC3(CCCN(C(=O)CC(F)(F)F)C3)CCC2=O)cn1
InChIInChI=1S/C18H23F3N4O2/c1-13-8-23-14(9-22-13)10-25-12-17(5-3-15(25)26)4-2-6-24(11-17)16(27)7-18(19,20)21/h8-9H,2-7,10-12H2,1H3
InChIKeyDJPCKBXOVGDTGJ-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.47
Rot. Bonds3

About 2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one

2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 72873419) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID72873419
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cnc(CN2CC3(CCCN(C(=O)CC(F)(F)F)C3)CCC2=O)cn1
InChIInChI=1S/C18H23F3N4O2/c1-13-8-23-14(9-22-13)10-25-12-17(5-3-15(25)26)4-2-6-24(11-17)16(27)7-18(19,20)21/h8-9H,2-7,10-12H2,1H3
InChIKeyDJPCKBXOVGDTGJ-UHFFFAOYSA-N
XLogP2.47
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 72873419) is 2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one is Cc1cnc(CN2CC3(CCCN(C(=O)CC(F)(F)F)C3)CCC2=O)cn1.
What is the InChIKey of 2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is DJPCKBXOVGDTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-13-8-23-14(9-22-13)10-25-12-17(5-3-15(25)26)4-2-6-24(11-17)16(27)7-18(19,20)21/h8-9H,2-7,10-12H2,1H3.
What are the key properties of 2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one?
2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 384.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylpyrazin-2-yl)methyl]-8-(3,3,3-trifluoropropanoyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72873419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).