(2R,3S)-2-(4-fluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane

C23H26FN5S — CID 121304430

IUPAC(2R,3S)-2-(4-fluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3)C2)nnc1-c1cccnc1
InChIInChI=1S/C23H26FN5S/c1-28-21(18-4-2-10-25-15-18)26-27-22(28)30-13-3-11-29-12-9-23(16-29)14-20(23)17-5-7-19(24)8-6-17/h2,4-8,10,15,20H,3,9,11-14,16H2,1H3/t20-,23+/m1/s1
InChIKeyJGGOHKJHMHHQML-OFNKIYASSA-N
MW423.56 g/mol
LogP4.38
Rot. Bonds7

About (2R,3S)-2-(4-fluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane

(2R,3S)-2-(4-fluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane (PubChem CID 121304430) has the molecular formula C23H26FN5S and a molecular weight of 423.56 g/mol. Its IUPAC name is (2R,3S)-2-(4-fluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name(2R,3S)-2-(4-fluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane
PubChem CID121304430
Molecular FormulaC23H26FN5S
Molecular Weight423.56 g/mol
Exact Mass423.19
IUPAC Name(2R,3S)-2-(4-fluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3)C2)nnc1-c1cccnc1
InChIInChI=1S/C23H26FN5S/c1-28-21(18-4-2-10-25-15-18)26-27-22(28)30-13-3-11-29-12-9-23(16-29)14-20(23)17-5-7-19(24)8-6-17/h2,4-8,10,15,20H,3,9,11-14,16H2,1H3/t20-,23+/m1/s1
InChIKeyJGGOHKJHMHHQML-OFNKIYASSA-N
XLogP4.38
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2R,3S)-2-(4-fluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane?
The IUPAC name of (2R,3S)-2-(4-fluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane (CID 121304430) is (2R,3S)-2-(4-fluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for (2R,3S)-2-(4-fluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for (2R,3S)-2-(4-fluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3)C2)nnc1-c1cccnc1.
What is the InChIKey of (2R,3S)-2-(4-fluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane?
The InChIKey is JGGOHKJHMHHQML-OFNKIYASSA-N. The full InChI is InChI=1S/C23H26FN5S/c1-28-21(18-4-2-10-25-15-18)26-27-22(28)30-13-3-11-29-12-9-23(16-29)14-20(23)17-5-7-19(24)8-6-17/h2,4-8,10,15,20H,3,9,11-14,16H2,1H3/t20-,23+/m1/s1.
What are the key properties of (2R,3S)-2-(4-fluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane?
(2R,3S)-2-(4-fluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane has a molecular weight of 423.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-fluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 121304430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).