2-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid

C20H15F3N6O3 — CID 158947517

IUPAC2-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCn2nc(-c3ccnc(-c4cnc5[nH]ccc5c4)c3)cc21
InChIInChI=1S/C18H14N6O.C2HF3O2/c25-18-16-9-15(23-24(16)6-5-21-18)11-1-3-19-14(8-11)13-7-12-2-4-20-17(12)22-10-13;3-2(4,5)1(6)7/h1-4,7-10H,5-6H2,(H,20,22)(H,21,25);(H,6,7)
InChIKeyJKZUVHPRIHRVRJ-UHFFFAOYSA-N
MW444.37 g/mol
LogP2.87
Rot. Bonds2

About 2-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid

2-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 158947517) has the molecular formula C20H15F3N6O3 and a molecular weight of 444.37 g/mol. Its IUPAC name is 2-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid
PubChem CID158947517
Molecular FormulaC20H15F3N6O3
Molecular Weight444.37 g/mol
Exact Mass444.12
IUPAC Name2-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCn2nc(-c3ccnc(-c4cnc5[nH]ccc5c4)c3)cc21
InChIInChI=1S/C18H14N6O.C2HF3O2/c25-18-16-9-15(23-24(16)6-5-21-18)11-1-3-19-14(8-11)13-7-12-2-4-20-17(12)22-10-13;3-2(4,5)1(6)7/h1-4,7-10H,5-6H2,(H,20,22)(H,21,25);(H,6,7)
InChIKeyJKZUVHPRIHRVRJ-UHFFFAOYSA-N
XLogP2.87
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid (CID 158947517) is 2-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NCCn2nc(-c3ccnc(-c4cnc5[nH]ccc5c4)c3)cc21.
What is the InChIKey of 2-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is JKZUVHPRIHRVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O.C2HF3O2/c25-18-16-9-15(23-24(16)6-5-21-18)11-1-3-19-14(8-11)13-7-12-2-4-20-17(12)22-10-13;3-2(4,5)1(6)7/h1-4,7-10H,5-6H2,(H,20,22)(H,21,25);(H,6,7).
What are the key properties of 2-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid?
2-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 444.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158947517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).