5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one

C28H33ClFN5O3 — CID 157394979

IUPAC5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
SMILESCC(C)CC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nn(-c2ccc(CCN3C4CCC3CC(O)C4)cn2)c1=O
InChIInChI=1S/C28H33ClFN5O3/c1-17(2)11-23(37)16-34-27(19-4-7-25(30)24(29)12-19)32-35(28(34)38)26-8-3-18(15-31-26)9-10-33-20-5-6-21(33)14-22(36)13-20/h3-4,7-8,12,15,17,20-22,36H,5-6,9-11,13-14,16H2,1-2H3
InChIKeyBMLPPJUPWJKRFD-UHFFFAOYSA-N
MW542.06 g/mol
LogP4.03
Rot. Bonds9

About 5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one

5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one (PubChem CID 157394979) has the molecular formula C28H33ClFN5O3 and a molecular weight of 542.06 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
PubChem CID157394979
Molecular FormulaC28H33ClFN5O3
Molecular Weight542.06 g/mol
Exact Mass541.23
IUPAC Name5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
SMILESCC(C)CC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nn(-c2ccc(CCN3C4CCC3CC(O)C4)cn2)c1=O
InChIInChI=1S/C28H33ClFN5O3/c1-17(2)11-23(37)16-34-27(19-4-7-25(30)24(29)12-19)32-35(28(34)38)26-8-3-18(15-31-26)9-10-33-20-5-6-21(33)14-22(36)13-20/h3-4,7-8,12,15,17,20-22,36H,5-6,9-11,13-14,16H2,1-2H3
InChIKeyBMLPPJUPWJKRFD-UHFFFAOYSA-N
XLogP4.03
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one (CID 157394979) is 5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one is CC(C)CC(=O)Cn1c(-c2ccc(F)c(Cl)c2)nn(-c2ccc(CCN3C4CCC3CC(O)C4)cn2)c1=O.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
The InChIKey is BMLPPJUPWJKRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O3/c1-17(2)11-23(37)16-34-27(19-4-7-25(30)24(29)12-19)32-35(28(34)38)26-8-3-18(15-31-26)9-10-33-20-5-6-21(33)14-22(36)13-20/h3-4,7-8,12,15,17,20-22,36H,5-6,9-11,13-14,16H2,1-2H3.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one?
5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one has a molecular weight of 542.06 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 157394979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).