[4-amino-1-[3-(3-chloropyridazin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid

C17H18ClF3N8O3 — CID 139451023

IUPAC[4-amino-1-[3-(3-chloropyridazin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESNC1(CO)CCN(c2cnc3c(-c4ccnnc4Cl)[nH]nc3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17ClN8O.C2HF3O2/c16-13-9(1-4-19-22-13)11-12-14(23-21-11)20-10(7-18-12)24-5-2-15(17,8-25)3-6-24;3-2(4,5)1(6)7/h1,4,7,25H,2-3,5-6,8,17H2,(H,20,21,23);(H,6,7)
InChIKeyVUZJPDZORWBJRG-UHFFFAOYSA-N
MW474.83 g/mol
LogP1.39
Rot. Bonds3

About [4-amino-1-[3-(3-chloropyridazin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid

[4-amino-1-[3-(3-chloropyridazin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 139451023) has the molecular formula C17H18ClF3N8O3 and a molecular weight of 474.83 g/mol. Its IUPAC name is [4-amino-1-[3-(3-chloropyridazin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-amino-1-[3-(3-chloropyridazin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID139451023
Molecular FormulaC17H18ClF3N8O3
Molecular Weight474.83 g/mol
Exact Mass474.11
IUPAC Name[4-amino-1-[3-(3-chloropyridazin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESNC1(CO)CCN(c2cnc3c(-c4ccnnc4Cl)[nH]nc3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17ClN8O.C2HF3O2/c16-13-9(1-4-19-22-13)11-12-14(23-21-11)20-10(7-18-12)24-5-2-15(17,8-25)3-6-24;3-2(4,5)1(6)7/h1,4,7,25H,2-3,5-6,8,17H2,(H,20,21,23);(H,6,7)
InChIKeyVUZJPDZORWBJRG-UHFFFAOYSA-N
XLogP1.39
TPSA167.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.83
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[3-(3-chloropyridazin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-amino-1-[3-(3-chloropyridazin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 139451023) is [4-amino-1-[3-(3-chloropyridazin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-amino-1-[3-(3-chloropyridazin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-amino-1-[3-(3-chloropyridazin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid is NC1(CO)CCN(c2cnc3c(-c4ccnnc4Cl)[nH]nc3n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-amino-1-[3-(3-chloropyridazin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is VUZJPDZORWBJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN8O.C2HF3O2/c16-13-9(1-4-19-22-13)11-12-14(23-21-11)20-10(7-18-12)24-5-2-15(17,8-25)3-6-24;3-2(4,5)1(6)7/h1,4,7,25H,2-3,5-6,8,17H2,(H,20,21,23);(H,6,7).
What are the key properties of [4-amino-1-[3-(3-chloropyridazin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid?
[4-amino-1-[3-(3-chloropyridazin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 474.83 g/mol, XLogP of 1.39, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-[3-(3-chloropyridazin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139451023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).