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

C24H26ClFN4O3 — CID 54673078

IUPAC(2R)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C[C@@H](O)CO)c3C)cc12
InChIInChI=1S/C24H26ClFN4O3/c1-12(21-20(33-4)6-5-19(26)23(21)25)18-9-28-24-17(18)7-15(8-27-24)22-13(2)29-30(14(22)3)10-16(32)11-31/h5-9,12,16,31-32H,10-11H2,1-4H3,(H,27,28)/t12-,16+/m0/s1
InChIKeyAGXLFIVKQNNZOA-BLLLJJGKSA-N
MW472.95 g/mol
LogP4.35
Rot. Bonds7

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

(2R)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol (PubChem CID 54673078) has the molecular formula C24H26ClFN4O3 and a molecular weight of 472.95 g/mol. Its IUPAC name is (2R)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol
PubChem CID54673078
Molecular FormulaC24H26ClFN4O3
Molecular Weight472.95 g/mol
Exact Mass472.17
IUPAC Name(2R)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C[C@@H](O)CO)c3C)cc12
InChIInChI=1S/C24H26ClFN4O3/c1-12(21-20(33-4)6-5-19(26)23(21)25)18-9-28-24-17(18)7-15(8-27-24)22-13(2)29-30(14(22)3)10-16(32)11-31/h5-9,12,16,31-32H,10-11H2,1-4H3,(H,27,28)/t12-,16+/m0/s1
InChIKeyAGXLFIVKQNNZOA-BLLLJJGKSA-N
XLogP4.35
TPSA96.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol?
The IUPAC name of (2R)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol (CID 54673078) is (2R)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol is COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C[C@@H](O)CO)c3C)cc12.
What is the InChIKey of (2R)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol?
The InChIKey is AGXLFIVKQNNZOA-BLLLJJGKSA-N. The full InChI is InChI=1S/C24H26ClFN4O3/c1-12(21-20(33-4)6-5-19(26)23(21)25)18-9-28-24-17(18)7-15(8-27-24)22-13(2)29-30(14(22)3)10-16(32)11-31/h5-9,12,16,31-32H,10-11H2,1-4H3,(H,27,28)/t12-,16+/m0/s1.
What are the key properties of (2R)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol?
(2R)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol has a molecular weight of 472.95 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 54673078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).