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

C20H24F2N6O — CID 53341186

IUPAC3-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]pentan-3-ol
SMILESCCC(O)(CC)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C20H24F2N6O/c1-3-20(29,4-2)15-11-28(9-8-23-15)19-14(22)10-13(21)17(25-19)16-12-6-5-7-24-18(12)27-26-16/h5-7,10,15,23,29H,3-4,8-9,11H2,1-2H3,(H,24,26,27)/t15-/m0/s1
InChIKeyMGNLCFCUXQPWIB-HNNXBMFYSA-N
MW402.45 g/mol
LogP2.63
Rot. Bonds5

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

3-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]pentan-3-ol (PubChem CID 53341186) has the molecular formula C20H24F2N6O and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]pentan-3-ol.

Molecular Properties

Compound Name3-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]pentan-3-ol
PubChem CID53341186
Molecular FormulaC20H24F2N6O
Molecular Weight402.45 g/mol
Exact Mass402.20
IUPAC Name3-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]pentan-3-ol
SMILESCCC(O)(CC)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C20H24F2N6O/c1-3-20(29,4-2)15-11-28(9-8-23-15)19-14(22)10-13(21)17(25-19)16-12-6-5-7-24-18(12)27-26-16/h5-7,10,15,23,29H,3-4,8-9,11H2,1-2H3,(H,24,26,27)/t15-/m0/s1
InChIKeyMGNLCFCUXQPWIB-HNNXBMFYSA-N
XLogP2.63
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]pentan-3-ol?
The IUPAC name of 3-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]pentan-3-ol (CID 53341186) is 3-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]pentan-3-ol.
What is the SMILES notation for 3-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]pentan-3-ol?
The canonical SMILES for 3-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]pentan-3-ol is CCC(O)(CC)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.
What is the InChIKey of 3-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]pentan-3-ol?
The InChIKey is MGNLCFCUXQPWIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24F2N6O/c1-3-20(29,4-2)15-11-28(9-8-23-15)19-14(22)10-13(21)17(25-19)16-12-6-5-7-24-18(12)27-26-16/h5-7,10,15,23,29H,3-4,8-9,11H2,1-2H3,(H,24,26,27)/t15-/m0/s1.
What are the key properties of 3-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]pentan-3-ol?
3-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]pentan-3-ol has a molecular weight of 402.45 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]pentan-3-ol is sourced from PubChem (CID 53341186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).