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

C20H24ClFN6O2 — CID 53354479

IUPAC(3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol
SMILESCC(CO)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C20H24ClFN6O2/c1-11(10-29)20(2,30)15-9-28(7-6-23-15)19-13(21)8-14(22)17(25-19)16-12-4-3-5-24-18(12)27-26-16/h3-5,8,11,15,23,29-30H,6-7,9-10H2,1-2H3,(H,24,26,27)/t11?,15-,20+/m0/s1
InChIKeyVHVBYRVLCLKWNL-MMDBXUTCSA-N
MW434.90 g/mol
LogP1.97
Rot. Bonds5

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

(3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol (PubChem CID 53354479) has the molecular formula C20H24ClFN6O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol.

Molecular Properties

Compound Name(3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol
PubChem CID53354479
Molecular FormulaC20H24ClFN6O2
Molecular Weight434.90 g/mol
Exact Mass434.16
IUPAC Name(3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol
SMILESCC(CO)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C20H24ClFN6O2/c1-11(10-29)20(2,30)15-9-28(7-6-23-15)19-13(21)8-14(22)17(25-19)16-12-4-3-5-24-18(12)27-26-16/h3-5,8,11,15,23,29-30H,6-7,9-10H2,1-2H3,(H,24,26,27)/t11?,15-,20+/m0/s1
InChIKeyVHVBYRVLCLKWNL-MMDBXUTCSA-N
XLogP1.97
TPSA110.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol with MolForge

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Related Compounds

CID 53308750
CID 53308750
CID 53354074
CID 53354074
CID 53354075
CID 53354075
CID 53354478
CID 53354478
CID 71583135
CID 71583135
CID 71583137
CID 71583137
CID 67949700
CID 67949700
CID 67949769
CID 67949769
CID 67949771
CID 67949771
CID 67949780
CID 67949780
CID 67949825
CID 67949825
CID 86766002
CID 86766002

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol?
The IUPAC name of (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol (CID 53354479) is (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol.
What is the SMILES notation for (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol?
The canonical SMILES for (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol is CC(CO)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.
What is the InChIKey of (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol?
The InChIKey is VHVBYRVLCLKWNL-MMDBXUTCSA-N. The full InChI is InChI=1S/C20H24ClFN6O2/c1-11(10-29)20(2,30)15-9-28(7-6-23-15)19-13(21)8-14(22)17(25-19)16-12-4-3-5-24-18(12)27-26-16/h3-5,8,11,15,23,29-30H,6-7,9-10H2,1-2H3,(H,24,26,27)/t11?,15-,20+/m0/s1.
What are the key properties of (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol?
(3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol has a molecular weight of 434.90 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylbutane-1,3-diol is sourced from PubChem (CID 53354479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).