[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone

C25H28Cl2F3N5O2 — CID 134182807

IUPAC[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
SMILESCc1nc(N2CCC3(CCC[C@H]3N)CC2)c(C(=O)N2CC(O)(C(F)(F)F)C2)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C25H28Cl2F3N5O2/c1-14-19(15-4-2-5-16(26)18(15)27)33-20(22(36)35-12-24(37,13-35)25(28,29)30)21(32-14)34-10-8-23(9-11-34)7-3-6-17(23)31/h2,4-5,17,37H,3,6-13,31H2,1H3/t17-/m1/s1
InChIKeyLNVVCASYHPGRIF-QGZVFWFLSA-N
MW558.43 g/mol
LogP4.61
Rot. Bonds3

About [3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone

[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone (PubChem CID 134182807) has the molecular formula C25H28Cl2F3N5O2 and a molecular weight of 558.43 g/mol. Its IUPAC name is [3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
PubChem CID134182807
Molecular FormulaC25H28Cl2F3N5O2
Molecular Weight558.43 g/mol
Exact Mass557.16
IUPAC Name[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
SMILESCc1nc(N2CCC3(CCC[C@H]3N)CC2)c(C(=O)N2CC(O)(C(F)(F)F)C2)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C25H28Cl2F3N5O2/c1-14-19(15-4-2-5-16(26)18(15)27)33-20(22(36)35-12-24(37,13-35)25(28,29)30)21(32-14)34-10-8-23(9-11-34)7-3-6-17(23)31/h2,4-5,17,37H,3,6-13,31H2,1H3/t17-/m1/s1
InChIKeyLNVVCASYHPGRIF-QGZVFWFLSA-N
XLogP4.61
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.43
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
The IUPAC name of [3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone (CID 134182807) is [3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
The canonical SMILES for [3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone is Cc1nc(N2CCC3(CCC[C@H]3N)CC2)c(C(=O)N2CC(O)(C(F)(F)F)C2)nc1-c1cccc(Cl)c1Cl.
What is the InChIKey of [3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
The InChIKey is LNVVCASYHPGRIF-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28Cl2F3N5O2/c1-14-19(15-4-2-5-16(26)18(15)27)33-20(22(36)35-12-24(37,13-35)25(28,29)30)21(32-14)34-10-8-23(9-11-34)7-3-6-17(23)31/h2,4-5,17,37H,3,6-13,31H2,1H3/t17-/m1/s1.
What are the key properties of [3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone has a molecular weight of 558.43 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 134182807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).