1,1,1-trifluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol

C20H22F4N6O — CID 67949794

IUPAC1,1,1-trifluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
SMILESCC(C)C(O)(C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1)C(F)(F)F
InChIInChI=1S/C20H22F4N6O/c1-11(2)19(31,20(22,23)24)14-10-30(9-8-25-14)15-6-5-13(21)17(27-15)16-12-4-3-7-26-18(12)29-28-16/h3-7,11,14,25,31H,8-10H2,1-2H3,(H,26,28,29)
InChIKeyQREDVIVLGIBVBV-UHFFFAOYSA-N
MW438.43 g/mol
LogP2.89
Rot. Bonds4

About 1,1,1-trifluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol

1,1,1-trifluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol (PubChem CID 67949794) has the molecular formula C20H22F4N6O and a molecular weight of 438.43 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
PubChem CID67949794
Molecular FormulaC20H22F4N6O
Molecular Weight438.43 g/mol
Exact Mass438.18
IUPAC Name1,1,1-trifluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
SMILESCC(C)C(O)(C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1)C(F)(F)F
InChIInChI=1S/C20H22F4N6O/c1-11(2)19(31,20(22,23)24)14-10-30(9-8-25-14)15-6-5-13(21)17(27-15)16-12-4-3-7-26-18(12)29-28-16/h3-7,11,14,25,31H,8-10H2,1-2H3,(H,26,28,29)
InChIKeyQREDVIVLGIBVBV-UHFFFAOYSA-N
XLogP2.89
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1,1,1-trifluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol (CID 67949794) is 1,1,1-trifluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol is CC(C)C(O)(C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol?
The InChIKey is QREDVIVLGIBVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N6O/c1-11(2)19(31,20(22,23)24)14-10-30(9-8-25-14)15-6-5-13(21)17(27-15)16-12-4-3-7-26-18(12)29-28-16/h3-7,11,14,25,31H,8-10H2,1-2H3,(H,26,28,29).
What are the key properties of 1,1,1-trifluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol?
1,1,1-trifluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol has a molecular weight of 438.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol is sourced from PubChem (CID 67949794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).