(6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one

C19H27F3N4O — CID 97110265

IUPAC(6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cnc(CN2C[C@@]3(CCCN(CCCC(F)(F)F)C3)CCC2=O)cn1
InChIInChI=1S/C19H27F3N4O/c1-15-10-24-16(11-23-15)12-26-14-18(7-4-17(26)27)5-2-8-25(13-18)9-3-6-19(20,21)22/h10-11H,2-9,12-14H2,1H3/t18-/m0/s1
InChIKeyJHFZNKPGSCPBNS-SFHVURJKSA-N
MW384.45 g/mol
LogP3.33
Rot. Bonds5

About (6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97110265) has the molecular formula C19H27F3N4O and a molecular weight of 384.45 g/mol. Its IUPAC name is (6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID97110265
Molecular FormulaC19H27F3N4O
Molecular Weight384.45 g/mol
Exact Mass384.21
IUPAC Name(6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cnc(CN2C[C@@]3(CCCN(CCCC(F)(F)F)C3)CCC2=O)cn1
InChIInChI=1S/C19H27F3N4O/c1-15-10-24-16(11-23-15)12-26-14-18(7-4-17(26)27)5-2-8-25(13-18)9-3-6-19(20,21)22/h10-11H,2-9,12-14H2,1H3/t18-/m0/s1
InChIKeyJHFZNKPGSCPBNS-SFHVURJKSA-N
XLogP3.33
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 97110265) is (6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one is Cc1cnc(CN2C[C@@]3(CCCN(CCCC(F)(F)F)C3)CCC2=O)cn1.
What is the InChIKey of (6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is JHFZNKPGSCPBNS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H27F3N4O/c1-15-10-24-16(11-23-15)12-26-14-18(7-4-17(26)27)5-2-8-25(13-18)9-3-6-19(20,21)22/h10-11H,2-9,12-14H2,1H3/t18-/m0/s1.
What are the key properties of (6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 384.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[(5-methylpyrazin-2-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97110265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).