QREDVIVLGIBVBV-UHFFFAOYSA-N

Name: QREDVIVLGIBVBV-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₂₂F₄N₆O — CID 67949794

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 QREDVIVLGIBVBV-UHFFFAOYSA-N

QREDVIVLGIBVBV-UHFFFAOYSA-N (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 Name	QREDVIVLGIBVBV-UHFFFAOYSA-N
PubChem CID	67949794
Molecular Formula	C₂₀H₂₂F₄N₆O
Molecular Weight	438.43 g/mol
Exact Mass	438.18
IUPAC Name	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
SMILES	CC(C)C(O)(C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1)C(F)(F)F
InChI	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)
InChIKey	QREDVIVLGIBVBV-UHFFFAOYSA-N
XLogP	2.89
TPSA	89.96 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.43
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of QREDVIVLGIBVBV-UHFFFAOYSA-N?

The IUPAC name of QREDVIVLGIBVBV-UHFFFAOYSA-N (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 QREDVIVLGIBVBV-UHFFFAOYSA-N?

The canonical SMILES for QREDVIVLGIBVBV-UHFFFAOYSA-N is CC(C)C(O)(C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1)C(F)(F)F.

What is the InChIKey of QREDVIVLGIBVBV-UHFFFAOYSA-N?

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 QREDVIVLGIBVBV-UHFFFAOYSA-N?

QREDVIVLGIBVBV-UHFFFAOYSA-N 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 QREDVIVLGIBVBV-UHFFFAOYSA-N is sourced from PubChem (CID 67949794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 67949794 — identifiers, structure, computed properties (public domain)

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