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

C20H24ClFN6O2 — CID 66804236

IUPAC(2S)-2-[(2S)-4-[3-chloro-5-fluoro-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)cc2Cl)CCN1
InChIInChI=1S/C20H24ClFN6O2/c1-19(2,29)20(3,30)14-10-28(8-7-23-14)18-12(21)9-13(22)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
InChIKeyBMFOWCZCQFJXPK-XOBRGWDASA-N
MW434.90 g/mol
LogP2.11
Rot. Bonds4

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

(2S)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol (PubChem CID 66804236) has the molecular formula C20H24ClFN6O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is (2S)-2-[(2S)-4-[3-chloro-5-fluoro-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-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol
PubChem CID66804236
Molecular FormulaC20H24ClFN6O2
Molecular Weight434.90 g/mol
Exact Mass434.16
IUPAC Name(2S)-2-[(2S)-4-[3-chloro-5-fluoro-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)cc2Cl)CCN1
InChIInChI=1S/C20H24ClFN6O2/c1-19(2,29)20(3,30)14-10-28(8-7-23-14)18-12(21)9-13(22)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
InChIKeyBMFOWCZCQFJXPK-XOBRGWDASA-N
XLogP2.11
TPSA110.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(2S)-4-[3-chloro-5-fluoro-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-chloro-5-fluoro-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-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol (CID 66804236) is (2S)-2-[(2S)-4-[3-chloro-5-fluoro-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-chloro-5-fluoro-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-chloro-5-fluoro-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)cc2Cl)CCN1.
What is the InChIKey of (2S)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol?
The InChIKey is BMFOWCZCQFJXPK-XOBRGWDASA-N. The full InChI is InChI=1S/C20H24ClFN6O2/c1-19(2,29)20(3,30)14-10-28(8-7-23-14)18-12(21)9-13(22)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-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol?
(2S)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol has a molecular weight of 434.90 g/mol, XLogP of 2.11, 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-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutane-2,3-diol is sourced from PubChem (CID 66804236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).