3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

C20H15ClF4N4O — CID 59803836

IUPAC3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cnc3[nH]cc(Cc4c(F)ccc(OCC(F)(F)F)c4Cl)c3c2)cn1
InChIInChI=1S/C20H15ClF4N4O/c1-29-9-13(8-28-29)11-4-14-12(7-27-19(14)26-6-11)5-15-16(22)2-3-17(18(15)21)30-10-20(23,24)25/h2-4,6-9H,5,10H2,1H3,(H,26,27)
InChIKeyZKEWLUQVWOZLBO-UHFFFAOYSA-N
MW438.81 g/mol
LogP5.29
Rot. Bonds5

About 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 59803836) has the molecular formula C20H15ClF4N4O and a molecular weight of 438.81 g/mol. Its IUPAC name is 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID59803836
Molecular FormulaC20H15ClF4N4O
Molecular Weight438.81 g/mol
Exact Mass438.09
IUPAC Name3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cnc3[nH]cc(Cc4c(F)ccc(OCC(F)(F)F)c4Cl)c3c2)cn1
InChIInChI=1S/C20H15ClF4N4O/c1-29-9-13(8-28-29)11-4-14-12(7-27-19(14)26-6-11)5-15-16(22)2-3-17(18(15)21)30-10-20(23,24)25/h2-4,6-9H,5,10H2,1H3,(H,26,27)
InChIKeyZKEWLUQVWOZLBO-UHFFFAOYSA-N
XLogP5.29
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.81
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 59803836) is 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is Cn1cc(-c2cnc3[nH]cc(Cc4c(F)ccc(OCC(F)(F)F)c4Cl)c3c2)cn1.
What is the InChIKey of 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ZKEWLUQVWOZLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N4O/c1-29-9-13(8-28-29)11-4-14-12(7-27-19(14)26-6-11)5-15-16(22)2-3-17(18(15)21)30-10-20(23,24)25/h2-4,6-9H,5,10H2,1H3,(H,26,27).
What are the key properties of 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 438.81 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-6-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59803836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).