(8R)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid

C23H19F3N6O4 — CID 66608915

IUPAC(8R)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
SMILESCOc1nc(-c2nnc3n2CCC[C@]3(Oc2cc(F)c(F)c(F)c2)C(=O)O)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H19F3N6O4/c1-12-10-31(11-27-12)17-5-4-16(28-20(17)35-2)19-29-30-21-23(22(33)34,6-3-7-32(19)21)36-13-8-14(24)18(26)15(25)9-13/h4-5,8-11H,3,6-7H2,1-2H3,(H,33,34)/t23-/m1/s1
InChIKeyVHZIBQYGKZSFPL-HSZRJFAPSA-N
MW500.44 g/mol
LogP3.41
Rot. Bonds6

About (8R)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid

(8R)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid (PubChem CID 66608915) has the molecular formula C23H19F3N6O4 and a molecular weight of 500.44 g/mol. Its IUPAC name is (8R)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name(8R)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
PubChem CID66608915
Molecular FormulaC23H19F3N6O4
Molecular Weight500.44 g/mol
Exact Mass500.14
IUPAC Name(8R)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
SMILESCOc1nc(-c2nnc3n2CCC[C@]3(Oc2cc(F)c(F)c(F)c2)C(=O)O)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H19F3N6O4/c1-12-10-31(11-27-12)17-5-4-16(28-20(17)35-2)19-29-30-21-23(22(33)34,6-3-7-32(19)21)36-13-8-14(24)18(26)15(25)9-13/h4-5,8-11H,3,6-7H2,1-2H3,(H,33,34)/t23-/m1/s1
InChIKeyVHZIBQYGKZSFPL-HSZRJFAPSA-N
XLogP3.41
TPSA117.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid?
The IUPAC name of (8R)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid (CID 66608915) is (8R)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid.
What is the SMILES notation for (8R)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid?
The canonical SMILES for (8R)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid is COc1nc(-c2nnc3n2CCC[C@]3(Oc2cc(F)c(F)c(F)c2)C(=O)O)ccc1-n1cnc(C)c1.
What is the InChIKey of (8R)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid?
The InChIKey is VHZIBQYGKZSFPL-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H19F3N6O4/c1-12-10-31(11-27-12)17-5-4-16(28-20(17)35-2)19-29-30-21-23(22(33)34,6-3-7-32(19)21)36-13-8-14(24)18(26)15(25)9-13/h4-5,8-11H,3,6-7H2,1-2H3,(H,33,34)/t23-/m1/s1.
What are the key properties of (8R)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid?
(8R)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid has a molecular weight of 500.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 66608915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).