(2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol

C22H18FN5O3 — CID 118732970

IUPAC(2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol
SMILESCOc1cnc2ccc([C@H](CO)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1
InChIInChI=1S/C22H18FN5O3/c1-12-5-20(31-27-12)15-8-18(23)22-26-25-21(28(22)10-15)17(11-29)13-3-4-19-14(6-13)7-16(30-2)9-24-19/h3-10,17,29H,11H2,1-2H3/t17-/m0/s1
InChIKeyZGOUORFIPDLOQN-KRWDZBQOSA-N
MW419.42 g/mol
LogP3.51
Rot. Bonds5

About (2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol

(2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol (PubChem CID 118732970) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is (2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol.

Molecular Properties

Compound Name(2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol
PubChem CID118732970
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC Name(2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol
SMILESCOc1cnc2ccc([C@H](CO)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1
InChIInChI=1S/C22H18FN5O3/c1-12-5-20(31-27-12)15-8-18(23)22-26-25-21(28(22)10-15)17(11-29)13-3-4-19-14(6-13)7-16(30-2)9-24-19/h3-10,17,29H,11H2,1-2H3/t17-/m0/s1
InChIKeyZGOUORFIPDLOQN-KRWDZBQOSA-N
XLogP3.51
TPSA98.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol?
The IUPAC name of (2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol (CID 118732970) is (2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol.
What is the SMILES notation for (2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol?
The canonical SMILES for (2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol is COc1cnc2ccc([C@H](CO)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1.
What is the InChIKey of (2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol?
The InChIKey is ZGOUORFIPDLOQN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18FN5O3/c1-12-5-20(31-27-12)15-8-18(23)22-26-25-21(28(22)10-15)17(11-29)13-3-4-19-14(6-13)7-16(30-2)9-24-19/h3-10,17,29H,11H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol?
(2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol has a molecular weight of 419.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-(3-methoxyquinolin-6-yl)ethanol is sourced from PubChem (CID 118732970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).