(2S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane

C23H24F4N6S — CID 138492139

IUPAC(2S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CCC3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)nnc1-c1cnccn1
InChIInChI=1S/C23H24F4N6S/c1-32-20(19-13-28-6-7-29-19)30-31-21(32)34-10-2-8-33-9-5-22(14-33)12-17(22)16-4-3-15(11-18(16)24)23(25,26)27/h3-4,6-7,11,13,17H,2,5,8-10,12,14H2,1H3/t17-,22?/m1/s1
InChIKeyBYVMACMLLCFAJG-PLEWWHCXSA-N
MW492.55 g/mol
LogP4.79
Rot. Bonds7

About (2S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane

(2S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane (PubChem CID 138492139) has the molecular formula C23H24F4N6S and a molecular weight of 492.55 g/mol. Its IUPAC name is (2S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name(2S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane
PubChem CID138492139
Molecular FormulaC23H24F4N6S
Molecular Weight492.55 g/mol
Exact Mass492.17
IUPAC Name(2S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CCC3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)nnc1-c1cnccn1
InChIInChI=1S/C23H24F4N6S/c1-32-20(19-13-28-6-7-29-19)30-31-21(32)34-10-2-8-33-9-5-22(14-33)12-17(22)16-4-3-15(11-18(16)24)23(25,26)27/h3-4,6-7,11,13,17H,2,5,8-10,12,14H2,1H3/t17-,22?/m1/s1
InChIKeyBYVMACMLLCFAJG-PLEWWHCXSA-N
XLogP4.79
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane?
The IUPAC name of (2S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane (CID 138492139) is (2S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for (2S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for (2S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane is Cn1c(SCCCN2CCC3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)nnc1-c1cnccn1.
What is the InChIKey of (2S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane?
The InChIKey is BYVMACMLLCFAJG-PLEWWHCXSA-N. The full InChI is InChI=1S/C23H24F4N6S/c1-32-20(19-13-28-6-7-29-19)30-31-21(32)34-10-2-8-33-9-5-22(14-33)12-17(22)16-4-3-15(11-18(16)24)23(25,26)27/h3-4,6-7,11,13,17H,2,5,8-10,12,14H2,1H3/t17-,22?/m1/s1.
What are the key properties of (2S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane?
(2S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane has a molecular weight of 492.55 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 138492139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).