4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide;2,2,2-trifluoroacetic acid

C22H19F3N6O5 — CID 71074007

IUPAC4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Nc2cc(-c3ccc(C(N)=O)cc3)cn3ncnc23)nc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N6O3.C2HF3O2/c1-28-16-7-8-17(25-20(16)29-2)24-15-9-14(10-26-19(15)22-11-23-26)12-3-5-13(6-4-12)18(21)27;3-2(4,5)1(6)7/h3-11H,1-2H3,(H2,21,27)(H,24,25);(H,6,7)
InChIKeyCXTPAECFBRAHOL-UHFFFAOYSA-N
MW504.43 g/mol
LogP3.28
Rot. Bonds6

About 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide;2,2,2-trifluoroacetic acid

4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 71074007) has the molecular formula C22H19F3N6O5 and a molecular weight of 504.43 g/mol. Its IUPAC name is 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID71074007
Molecular FormulaC22H19F3N6O5
Molecular Weight504.43 g/mol
Exact Mass504.14
IUPAC Name4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Nc2cc(-c3ccc(C(N)=O)cc3)cn3ncnc23)nc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N6O3.C2HF3O2/c1-28-16-7-8-17(25-20(16)29-2)24-15-9-14(10-26-19(15)22-11-23-26)12-3-5-13(6-4-12)18(21)27;3-2(4,5)1(6)7/h3-11H,1-2H3,(H2,21,27)(H,24,25);(H,6,7)
InChIKeyCXTPAECFBRAHOL-UHFFFAOYSA-N
XLogP3.28
TPSA153.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide;2,2,2-trifluoroacetic acid (CID 71074007) is 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(Nc2cc(-c3ccc(C(N)=O)cc3)cn3ncnc23)nc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is CXTPAECFBRAHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3.C2HF3O2/c1-28-16-7-8-17(25-20(16)29-2)24-15-9-14(10-26-19(15)22-11-23-26)12-3-5-13(6-4-12)18(21)27;3-2(4,5)1(6)7/h3-11H,1-2H3,(H2,21,27)(H,24,25);(H,6,7).
What are the key properties of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide;2,2,2-trifluoroacetic acid?
4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 504.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71074007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).