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

C21H26ClFN6O — CID 118198268

IUPAC(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylpentan-2-ol
SMILESCCC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C21H26ClFN6O/c1-4-12(2)21(3,30)16-11-29(9-8-24-16)20-14(22)10-15(23)18(26-20)17-13-6-5-7-25-19(13)28-27-17/h5-7,10,12,16,24,30H,4,8-9,11H2,1-3H3,(H,25,27,28)/t12?,16-,21+/m0/s1
InChIKeyCQGWBRWBUDQJBC-LMKYFJJVSA-N
MW432.93 g/mol
LogP3.39
Rot. Bonds5

About (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylpentan-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-methylpentan-2-ol (PubChem CID 118198268) has the molecular formula C21H26ClFN6O and a molecular weight of 432.93 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-methylpentan-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-methylpentan-2-ol
PubChem CID118198268
Molecular FormulaC21H26ClFN6O
Molecular Weight432.93 g/mol
Exact Mass432.18
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-methylpentan-2-ol
SMILESCCC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1
InChIInChI=1S/C21H26ClFN6O/c1-4-12(2)21(3,30)16-11-29(9-8-24-16)20-14(22)10-15(23)18(26-20)17-13-6-5-7-25-19(13)28-27-17/h5-7,10,12,16,24,30H,4,8-9,11H2,1-3H3,(H,25,27,28)/t12?,16-,21+/m0/s1
InChIKeyCQGWBRWBUDQJBC-LMKYFJJVSA-N
XLogP3.39
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.39
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-methylpentan-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-methylpentan-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-methylpentan-2-ol (CID 118198268) is (2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylpentan-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-methylpentan-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-methylpentan-2-ol is CCC(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-methylpentan-2-ol?
The InChIKey is CQGWBRWBUDQJBC-LMKYFJJVSA-N. The full InChI is InChI=1S/C21H26ClFN6O/c1-4-12(2)21(3,30)16-11-29(9-8-24-16)20-14(22)10-15(23)18(26-20)17-13-6-5-7-25-19(13)28-27-17/h5-7,10,12,16,24,30H,4,8-9,11H2,1-3H3,(H,25,27,28)/t12?,16-,21+/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-methylpentan-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-methylpentan-2-ol has a molecular weight of 432.93 g/mol, XLogP of 3.39, 5 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-methylpentan-2-ol is sourced from PubChem (CID 118198268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).