6-[(1R)-1-fluoro-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline

C22H18F2N6O — CID 118732960

IUPAC6-[(1R)-1-fluoro-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline
SMILESCOc1cnc2ccc([C@@](C)(F)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2c1
InChIInChI=1S/C22H18F2N6O/c1-22(24,16-4-5-19-13(6-16)7-17(31-3)10-25-19)21-28-27-20-18(23)8-14(12-30(20)21)15-9-26-29(2)11-15/h4-12H,1-3H3/t22-/m1/s1
InChIKeyGSBJPJUWSGZNCL-JOCHJYFZSA-N
MW420.42 g/mol
LogP4.06
Rot. Bonds4

About 6-[(1R)-1-fluoro-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline

6-[(1R)-1-fluoro-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline (PubChem CID 118732960) has the molecular formula C22H18F2N6O and a molecular weight of 420.42 g/mol. Its IUPAC name is 6-[(1R)-1-fluoro-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline.

Molecular Properties

Compound Name6-[(1R)-1-fluoro-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline
PubChem CID118732960
Molecular FormulaC22H18F2N6O
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name6-[(1R)-1-fluoro-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline
SMILESCOc1cnc2ccc([C@@](C)(F)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2c1
InChIInChI=1S/C22H18F2N6O/c1-22(24,16-4-5-19-13(6-16)7-17(31-3)10-25-19)21-28-27-20-18(23)8-14(12-30(20)21)15-9-26-29(2)11-15/h4-12H,1-3H3/t22-/m1/s1
InChIKeyGSBJPJUWSGZNCL-JOCHJYFZSA-N
XLogP4.06
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-fluoro-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline?
The IUPAC name of 6-[(1R)-1-fluoro-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline (CID 118732960) is 6-[(1R)-1-fluoro-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline.
What is the SMILES notation for 6-[(1R)-1-fluoro-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline?
The canonical SMILES for 6-[(1R)-1-fluoro-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline is COc1cnc2ccc([C@@](C)(F)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc2c1.
What is the InChIKey of 6-[(1R)-1-fluoro-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline?
The InChIKey is GSBJPJUWSGZNCL-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18F2N6O/c1-22(24,16-4-5-19-13(6-16)7-17(31-3)10-25-19)21-28-27-20-18(23)8-14(12-30(20)21)15-9-26-29(2)11-15/h4-12H,1-3H3/t22-/m1/s1.
What are the key properties of 6-[(1R)-1-fluoro-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline?
6-[(1R)-1-fluoro-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline has a molecular weight of 420.42 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-fluoro-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline is sourced from PubChem (CID 118732960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).