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

C20H24ClFN6O — CID 53354074

IUPAC(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
SMILESCC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C20H24ClFN6O/c1-11(2)20(3,29)15-10-28(8-7-23-15)19-13(21)9-14(22)17(25-19)16-12-5-4-6-24-18(12)27-26-16/h4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27)/t15-,20+/m0/s1
InChIKeyHXWARSZQGAFXJM-MGPUTAFESA-N
MW418.90 g/mol
LogP3.00
Rot. Bonds4

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

(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol (PubChem CID 53354074) has the molecular formula C20H24ClFN6O and a molecular weight of 418.90 g/mol. Its IUPAC name is (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
PubChem CID53354074
Molecular FormulaC20H24ClFN6O
Molecular Weight418.90 g/mol
Exact Mass418.17
IUPAC Name(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
SMILESCC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C20H24ClFN6O/c1-11(2)20(3,29)15-10-28(8-7-23-15)19-13(21)9-14(22)17(25-19)16-12-5-4-6-24-18(12)27-26-16/h4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27)/t15-,20+/m0/s1
InChIKeyHXWARSZQGAFXJM-MGPUTAFESA-N
XLogP3.00
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol?
The IUPAC name of (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol (CID 53354074) is (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol.
What is the SMILES notation for (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol?
The canonical SMILES for (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol is CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1.
What is the InChIKey of (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol?
The InChIKey is HXWARSZQGAFXJM-MGPUTAFESA-N. The full InChI is InChI=1S/C20H24ClFN6O/c1-11(2)20(3,29)15-10-28(8-7-23-15)19-13(21)9-14(22)17(25-19)16-12-5-4-6-24-18(12)27-26-16/h4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27)/t15-,20+/m0/s1.
What are the key properties of (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol?
(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol has a molecular weight of 418.90 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol is sourced from PubChem (CID 53354074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).