2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol

C18H20ClFN6O — CID 53341230

IUPAC2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol
SMILESCC(C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C18H20ClFN6O/c1-18(2,27)13-9-26(7-6-21-13)17-11(19)8-12(20)15(23-17)14-10-4-3-5-22-16(10)25-24-14/h3-5,8,13,21,27H,6-7,9H2,1-2H3,(H,22,24,25)/t13-/m0/s1
InChIKeyXSXFTXUTHVEJGK-ZDUSSCGKSA-N
MW390.85 g/mol
LogP2.36
Rot. Bonds3

About 2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol

2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol (PubChem CID 53341230) has the molecular formula C18H20ClFN6O and a molecular weight of 390.85 g/mol. Its IUPAC name is 2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol
PubChem CID53341230
Molecular FormulaC18H20ClFN6O
Molecular Weight390.85 g/mol
Exact Mass390.14
IUPAC Name2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol
SMILESCC(C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C18H20ClFN6O/c1-18(2,27)13-9-26(7-6-21-13)17-11(19)8-12(20)15(23-17)14-10-4-3-5-22-16(10)25-24-14/h3-5,8,13,21,27H,6-7,9H2,1-2H3,(H,22,24,25)/t13-/m0/s1
InChIKeyXSXFTXUTHVEJGK-ZDUSSCGKSA-N
XLogP2.36
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol?
The IUPAC name of 2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol (CID 53341230) is 2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol?
The canonical SMILES for 2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol is CC(C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.
What is the InChIKey of 2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol?
The InChIKey is XSXFTXUTHVEJGK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20ClFN6O/c1-18(2,27)13-9-26(7-6-21-13)17-11(19)8-12(20)15(23-17)14-10-4-3-5-22-16(10)25-24-14/h3-5,8,13,21,27H,6-7,9H2,1-2H3,(H,22,24,25)/t13-/m0/s1.
What are the key properties of 2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol?
2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol has a molecular weight of 390.85 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol is sourced from PubChem (CID 53341230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).