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

C21H20ClFN4O — CID 54673418

IUPAC3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cn(C)nc3C)cc12
InChIInChI=1S/C21H20ClFN4O/c1-11(19-18(28-4)6-5-17(23)20(19)22)15-9-25-21-14(15)7-13(8-24-21)16-10-27(3)26-12(16)2/h5-11H,1-4H3,(H,24,25)/t11-/m0/s1
InChIKeyZNNWVJYYNSORFM-NSHDSACASA-N
MW398.87 g/mol
LogP5.22
Rot. Bonds4

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

3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 54673418) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID54673418
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cn(C)nc3C)cc12
InChIInChI=1S/C21H20ClFN4O/c1-11(19-18(28-4)6-5-17(23)20(19)22)15-9-25-21-14(15)7-13(8-24-21)16-10-27(3)26-12(16)2/h5-11H,1-4H3,(H,24,25)/t11-/m0/s1
InChIKeyZNNWVJYYNSORFM-NSHDSACASA-N
XLogP5.22
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 54673418) is 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cn(C)nc3C)cc12.
What is the InChIKey of 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ZNNWVJYYNSORFM-NSHDSACASA-N. The full InChI is InChI=1S/C21H20ClFN4O/c1-11(19-18(28-4)6-5-17(23)20(19)22)15-9-25-21-14(15)7-13(8-24-21)16-10-27(3)26-12(16)2/h5-11H,1-4H3,(H,24,25)/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 398.87 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54673418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).