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

C20H24F2N6O2 — CID 53354476

IUPAC(2S)-2-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol
SMILESCC(C)(O)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C20H24F2N6O2/c1-19(2,29)20(3,30)14-10-28(8-7-23-14)18-13(22)9-12(21)16(25-18)15-11-5-4-6-24-17(11)27-26-15/h4-6,9,14,23,29-30H,7-8,10H2,1-3H3,(H,24,26,27)/t14-,20-/m0/s1
InChIKeyGQJBJFWKYWUYFF-XOBRGWDASA-N
MW418.45 g/mol
LogP1.60
Rot. Bonds4

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

(2S)-2-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol (PubChem CID 53354476) has the molecular formula C20H24F2N6O2 and a molecular weight of 418.45 g/mol. Its IUPAC name is (2S)-2-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol.

Molecular Properties

Compound Name(2S)-2-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol
PubChem CID53354476
Molecular FormulaC20H24F2N6O2
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name(2S)-2-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol
SMILESCC(C)(O)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C20H24F2N6O2/c1-19(2,29)20(3,30)14-10-28(8-7-23-14)18-13(22)9-12(21)16(25-18)15-11-5-4-6-24-17(11)27-26-15/h4-6,9,14,23,29-30H,7-8,10H2,1-3H3,(H,24,26,27)/t14-,20-/m0/s1
InChIKeyGQJBJFWKYWUYFF-XOBRGWDASA-N
XLogP1.60
TPSA110.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol?
The IUPAC name of (2S)-2-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol (CID 53354476) is (2S)-2-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol.
What is the SMILES notation for (2S)-2-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol?
The canonical SMILES for (2S)-2-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol is CC(C)(O)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.
What is the InChIKey of (2S)-2-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol?
The InChIKey is GQJBJFWKYWUYFF-XOBRGWDASA-N. The full InChI is InChI=1S/C20H24F2N6O2/c1-19(2,29)20(3,30)14-10-28(8-7-23-14)18-13(22)9-12(21)16(25-18)15-11-5-4-6-24-17(11)27-26-15/h4-6,9,14,23,29-30H,7-8,10H2,1-3H3,(H,24,26,27)/t14-,20-/m0/s1.
What are the key properties of (2S)-2-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol?
(2S)-2-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol has a molecular weight of 418.45 g/mol, XLogP of 1.60, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol is sourced from PubChem (CID 53354476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).