[7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone

C23H25F3N4O2 — CID 162800115

IUPAC[7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CC2CC(O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)18-5-3-16(4-6-18)10-28-13-22(14-28)15-29(11-19-8-20(31)12-30(19)22)21(32)17-2-1-7-27-9-17/h1-7,9,19-20,31H,8,10-15H2
InChIKeyLHKIBNMQXQZPLY-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.25
Rot. Bonds3

About [7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone

[7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone (PubChem CID 162800115) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is [7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
PubChem CID162800115
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name[7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CC2CC(O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)18-5-3-16(4-6-18)10-28-13-22(14-28)15-29(11-19-8-20(31)12-30(19)22)21(32)17-2-1-7-27-9-17/h1-7,9,19-20,31H,8,10-15H2
InChIKeyLHKIBNMQXQZPLY-UHFFFAOYSA-N
XLogP2.25
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

[(7R,8aR)-7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 125417793
(7R,8aS)-2-(pyridin-3-ylmethyl)-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125418664
[7-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 162908514
[1'-[(3-chlorophenyl)methyl]-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 162839422
[(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 125418475
1-[(7R,8aR)-7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone
CID 125416830
(7-hydroxy-1'-propan-2-ylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl)-pyridin-3-ylmethanone
CID 162913241
[(7R,8aS)-7-hydroxy-1'-propan-2-ylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 125418609
N-[3-[(7R,8aR)-7-hydroxy-1'-(pyridine-3-carbonyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-3-oxopropyl]acetamide
CID 125416795
3-[[(7R,8aR)-2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoic acid
CID 125417135
(7R,8aS)-1'-cyclobutyl-2-(pyridin-3-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125418176
1'-cyclopentyl-2-(pyridin-3-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 162799350

Frequently Asked Questions

What is the IUPAC name of [7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone (CID 162800115) is [7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CC2CC(O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1.
What is the InChIKey of [7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone?
The InChIKey is LHKIBNMQXQZPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c24-23(25,26)18-5-3-16(4-6-18)10-28-13-22(14-28)15-29(11-19-8-20(31)12-30(19)22)21(32)17-2-1-7-27-9-17/h1-7,9,19-20,31H,8,10-15H2.
What are the key properties of [7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone?
[7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone has a molecular weight of 446.47 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 162800115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).