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

C18H20F2N6O — CID 53354269

IUPAC(1S)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol
SMILESCC[C@H](O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C18H20F2N6O/c1-2-14(27)13-9-26(7-6-21-13)18-12(20)8-11(19)16(23-18)15-10-4-3-5-22-17(10)25-24-15/h3-5,8,13-14,21,27H,2,6-7,9H2,1H3,(H,22,24,25)/t13-,14-/m0/s1
InChIKeyZHLSNKWISRNONF-KBPBESRZSA-N
MW374.40 g/mol
LogP1.85
Rot. Bonds4

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

(1S)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol (PubChem CID 53354269) has the molecular formula C18H20F2N6O and a molecular weight of 374.40 g/mol. Its IUPAC name is (1S)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol
PubChem CID53354269
Molecular FormulaC18H20F2N6O
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name(1S)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol
SMILESCC[C@H](O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C18H20F2N6O/c1-2-14(27)13-9-26(7-6-21-13)18-12(20)8-11(19)16(23-18)15-10-4-3-5-22-17(10)25-24-15/h3-5,8,13-14,21,27H,2,6-7,9H2,1H3,(H,22,24,25)/t13-,14-/m0/s1
InChIKeyZHLSNKWISRNONF-KBPBESRZSA-N
XLogP1.85
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.85
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-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol?
The IUPAC name of (1S)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol (CID 53354269) is (1S)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol.
What is the SMILES notation for (1S)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol?
The canonical SMILES for (1S)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol is CC[C@H](O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.
What is the InChIKey of (1S)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol?
The InChIKey is ZHLSNKWISRNONF-KBPBESRZSA-N. The full InChI is InChI=1S/C18H20F2N6O/c1-2-14(27)13-9-26(7-6-21-13)18-12(20)8-11(19)16(23-18)15-10-4-3-5-22-17(10)25-24-15/h3-5,8,13-14,21,27H,2,6-7,9H2,1H3,(H,22,24,25)/t13-,14-/m0/s1.
What are the key properties of (1S)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol?
(1S)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol has a molecular weight of 374.40 g/mol, XLogP of 1.85, 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-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-1-ol is sourced from PubChem (CID 53354269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).