(2S)-3-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol

C21H21ClFN5O3 — CID 54597312

IUPAC(2S)-3-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1[nH]nc2ncc(-c3cnn(C[C@H](O)CO)c3)cc12
InChIInChI=1S/C21H21ClFN5O3/c1-11(18-17(31-2)4-3-16(23)19(18)22)20-15-5-12(6-24-21(15)27-26-20)13-7-25-28(8-13)9-14(30)10-29/h3-8,11,14,29-30H,9-10H2,1-2H3,(H,24,26,27)/t11-,14+/m1/s1
InChIKeyFWEMRYGXZPGHFP-RISCZKNCSA-N
MW445.88 g/mol
LogP3.13
Rot. Bonds7

About (2S)-3-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol

(2S)-3-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 54597312) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is (2S)-3-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol
PubChem CID54597312
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name(2S)-3-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1[nH]nc2ncc(-c3cnn(C[C@H](O)CO)c3)cc12
InChIInChI=1S/C21H21ClFN5O3/c1-11(18-17(31-2)4-3-16(23)19(18)22)20-15-5-12(6-24-21(15)27-26-20)13-7-25-28(8-13)9-14(30)10-29/h3-8,11,14,29-30H,9-10H2,1-2H3,(H,24,26,27)/t11-,14+/m1/s1
InChIKeyFWEMRYGXZPGHFP-RISCZKNCSA-N
XLogP3.13
TPSA109.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol (CID 54597312) is (2S)-3-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol is COc1ccc(F)c(Cl)c1[C@@H](C)c1[nH]nc2ncc(-c3cnn(C[C@H](O)CO)c3)cc12.
What is the InChIKey of (2S)-3-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol?
The InChIKey is FWEMRYGXZPGHFP-RISCZKNCSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-11(18-17(31-2)4-3-16(23)19(18)22)20-15-5-12(6-24-21(15)27-26-20)13-7-25-28(8-13)9-14(30)10-29/h3-8,11,14,29-30H,9-10H2,1-2H3,(H,24,26,27)/t11-,14+/m1/s1.
What are the key properties of (2S)-3-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol?
(2S)-3-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 445.88 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 54597312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).