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

C16H16ClFN6O — CID 53341234

IUPAC[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol
SMILESOC[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C16H16ClFN6O/c17-11-6-12(18)14(13-10-2-1-3-20-15(10)23-22-13)21-16(11)24-5-4-19-9(7-24)8-25/h1-3,6,9,19,25H,4-5,7-8H2,(H,20,22,23)/t9-/m0/s1
InChIKeyFDPJJJSNEPUDFZ-VIFPVBQESA-N
MW362.80 g/mol
LogP1.58
Rot. Bonds3

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

[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol (PubChem CID 53341234) has the molecular formula C16H16ClFN6O and a molecular weight of 362.80 g/mol. Its IUPAC name is [(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol
PubChem CID53341234
Molecular FormulaC16H16ClFN6O
Molecular Weight362.80 g/mol
Exact Mass362.11
IUPAC Name[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol
SMILESOC[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C16H16ClFN6O/c17-11-6-12(18)14(13-10-2-1-3-20-15(10)23-22-13)21-16(11)24-5-4-19-9(7-24)8-25/h1-3,6,9,19,25H,4-5,7-8H2,(H,20,22,23)/t9-/m0/s1
InChIKeyFDPJJJSNEPUDFZ-VIFPVBQESA-N
XLogP1.58
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.80
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol?
The IUPAC name of [(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol (CID 53341234) is [(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol.
What is the SMILES notation for [(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol?
The canonical SMILES for [(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol is OC[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.
What is the InChIKey of [(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol?
The InChIKey is FDPJJJSNEPUDFZ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16ClFN6O/c17-11-6-12(18)14(13-10-2-1-3-20-15(10)23-22-13)21-16(11)24-5-4-19-9(7-24)8-25/h1-3,6,9,19,25H,4-5,7-8H2,(H,20,22,23)/t9-/m0/s1.
What are the key properties of [(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol?
[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol has a molecular weight of 362.80 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]methanol is sourced from PubChem (CID 53341234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).