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

C23H23FN6O — CID 67949853

IUPAC(1S)-1-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-phenylethanol
SMILESC[C@](O)(c1ccccc1)[C@@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1
InChIInChI=1S/C23H23FN6O/c1-23(31,15-6-3-2-4-7-15)18-14-30(13-12-25-18)19-10-9-17(24)21(27-19)20-16-8-5-11-26-22(16)29-28-20/h2-11,18,25,31H,12-14H2,1H3,(H,26,28,29)/t18-,23-/m0/s1
InChIKeySIGFTHSSMPTLLW-MBSDFSHPSA-N
MW418.48 g/mol
LogP2.84
Rot. Bonds4

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

(1S)-1-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-phenylethanol (PubChem CID 67949853) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is (1S)-1-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-1-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-phenylethanol
PubChem CID67949853
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name(1S)-1-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-phenylethanol
SMILESC[C@](O)(c1ccccc1)[C@@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1
InChIInChI=1S/C23H23FN6O/c1-23(31,15-6-3-2-4-7-15)18-14-30(13-12-25-18)19-10-9-17(24)21(27-19)20-16-8-5-11-26-22(16)29-28-20/h2-11,18,25,31H,12-14H2,1H3,(H,26,28,29)/t18-,23-/m0/s1
InChIKeySIGFTHSSMPTLLW-MBSDFSHPSA-N
XLogP2.84
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-phenylethanol?
The IUPAC name of (1S)-1-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-phenylethanol (CID 67949853) is (1S)-1-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-phenylethanol.
What is the SMILES notation for (1S)-1-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-phenylethanol?
The canonical SMILES for (1S)-1-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-phenylethanol is C[C@](O)(c1ccccc1)[C@@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1.
What is the InChIKey of (1S)-1-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-phenylethanol?
The InChIKey is SIGFTHSSMPTLLW-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-23(31,15-6-3-2-4-7-15)18-14-30(13-12-25-18)19-10-9-17(24)21(27-19)20-16-8-5-11-26-22(16)29-28-20/h2-11,18,25,31H,12-14H2,1H3,(H,26,28,29)/t18-,23-/m0/s1.
What are the key properties of (1S)-1-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-phenylethanol?
(1S)-1-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-phenylethanol has a molecular weight of 418.48 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-phenylethanol is sourced from PubChem (CID 67949853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).