1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridine

C19H15Cl2FN4 — CID 54596231

IUPAC1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESC[C@H](c1c(Cl)ccc(F)c1Cl)n1ccc2ncc(-c3cnn(C)c3)cc21
InChIInChI=1S/C19H15Cl2FN4/c1-11(18-14(20)3-4-15(22)19(18)21)26-6-5-16-17(26)7-12(8-23-16)13-9-24-25(2)10-13/h3-11H,1-2H3/t11-/m1/s1
InChIKeyOXXZCOIGECYHFR-LLVKDONJSA-N
MW389.26 g/mol
LogP5.49
Rot. Bonds3

About 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridine

1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 54596231) has the molecular formula C19H15Cl2FN4 and a molecular weight of 389.26 g/mol. Its IUPAC name is 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
PubChem CID54596231
Molecular FormulaC19H15Cl2FN4
Molecular Weight389.26 g/mol
Exact Mass388.07
IUPAC Name1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESC[C@H](c1c(Cl)ccc(F)c1Cl)n1ccc2ncc(-c3cnn(C)c3)cc21
InChIInChI=1S/C19H15Cl2FN4/c1-11(18-14(20)3-4-15(22)19(18)21)26-6-5-16-17(26)7-12(8-23-16)13-9-24-25(2)10-13/h3-11H,1-2H3/t11-/m1/s1
InChIKeyOXXZCOIGECYHFR-LLVKDONJSA-N
XLogP5.49
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.26
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridine (CID 54596231) is 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridine is C[C@H](c1c(Cl)ccc(F)c1Cl)n1ccc2ncc(-c3cnn(C)c3)cc21.
What is the InChIKey of 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is OXXZCOIGECYHFR-LLVKDONJSA-N. The full InChI is InChI=1S/C19H15Cl2FN4/c1-11(18-14(20)3-4-15(22)19(18)21)26-6-5-16-17(26)7-12(8-23-16)13-9-24-25(2)10-13/h3-11H,1-2H3/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridine?
1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 389.26 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 54596231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).