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

C20H22F2N6O — CID 53353976

IUPAC1-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol
SMILESCC1(C)CC1(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C20H22F2N6O/c1-19(2)10-20(19,29)14-9-28(7-6-23-14)18-13(22)8-12(21)16(25-18)15-11-4-3-5-24-17(11)27-26-15/h3-5,8,14,23,29H,6-7,9-10H2,1-2H3,(H,24,26,27)
InChIKeyKRFSJYUUUFZABQ-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.24
Rot. Bonds3

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

1-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol (PubChem CID 53353976) has the molecular formula C20H22F2N6O and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol.

Molecular Properties

Compound Name1-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol
PubChem CID53353976
Molecular FormulaC20H22F2N6O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name1-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol
SMILESCC1(C)CC1(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C20H22F2N6O/c1-19(2)10-20(19,29)14-9-28(7-6-23-14)18-13(22)8-12(21)16(25-18)15-11-4-3-5-24-17(11)27-26-15/h3-5,8,14,23,29H,6-7,9-10H2,1-2H3,(H,24,26,27)
InChIKeyKRFSJYUUUFZABQ-UHFFFAOYSA-N
XLogP2.24
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol?
The IUPAC name of 1-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol (CID 53353976) is 1-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol.
What is the SMILES notation for 1-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol?
The canonical SMILES for 1-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol is CC1(C)CC1(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.
What is the InChIKey of 1-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol?
The InChIKey is KRFSJYUUUFZABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O/c1-19(2)10-20(19,29)14-9-28(7-6-23-14)18-13(22)8-12(21)16(25-18)15-11-4-3-5-24-17(11)27-26-15/h3-5,8,14,23,29H,6-7,9-10H2,1-2H3,(H,24,26,27).
What are the key properties of 1-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol?
1-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol has a molecular weight of 400.43 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2,2-dimethylcyclopropan-1-ol is sourced from PubChem (CID 53353976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).