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

C21H19Cl2FN4O — CID 54674365

IUPAC5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C)c3Cl)cc12
InChIInChI=1S/C21H19Cl2FN4O/c1-10(17-16(29-4)6-5-15(24)19(17)22)14-9-26-21-13(14)7-12(8-25-21)18-11(2)27-28(3)20(18)23/h5-10H,1-4H3,(H,25,26)/t10-/m0/s1
InChIKeyMWDJTMFCEADWBF-JTQLQIEISA-N
MW433.31 g/mol
LogP5.88
Rot. Bonds4

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

5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 54674365) has the molecular formula C21H19Cl2FN4O and a molecular weight of 433.31 g/mol. Its IUPAC name is 5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID54674365
Molecular FormulaC21H19Cl2FN4O
Molecular Weight433.31 g/mol
Exact Mass432.09
IUPAC Name5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C)c3Cl)cc12
InChIInChI=1S/C21H19Cl2FN4O/c1-10(17-16(29-4)6-5-15(24)19(17)22)14-9-26-21-13(14)7-12(8-25-21)18-11(2)27-28(3)20(18)23/h5-10H,1-4H3,(H,25,26)/t10-/m0/s1
InChIKeyMWDJTMFCEADWBF-JTQLQIEISA-N
XLogP5.88
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine (CID 54674365) is 5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C)c3Cl)cc12.
What is the InChIKey of 5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is MWDJTMFCEADWBF-JTQLQIEISA-N. The full InChI is InChI=1S/C21H19Cl2FN4O/c1-10(17-16(29-4)6-5-15(24)19(17)22)14-9-26-21-13(14)7-12(8-25-21)18-11(2)27-28(3)20(18)23/h5-10H,1-4H3,(H,25,26)/t10-/m0/s1.
What are the key properties of 5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine?
5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 433.31 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54674365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).