(E)-1-(2,6-dichloro-3-fluorophenyl)-N-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanimine

C18H12Cl2FN5 — CID 58532297

IUPAC(E)-1-(2,6-dichloro-3-fluorophenyl)-N-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanimine
SMILESCn1cc(-c2cnc3ccn(/N=C/c4c(Cl)ccc(F)c4Cl)c3c2)cn1
InChIInChI=1S/C18H12Cl2FN5/c1-25-10-12(8-23-25)11-6-17-16(22-7-11)4-5-26(17)24-9-13-14(19)2-3-15(21)18(13)20/h2-10H,1H3/b24-9+
InChIKeyNAJGYRIAGFDRSZ-PGGKNCGUSA-N
MW388.23 g/mol
LogP4.76
Rot. Bonds3

About (E)-1-(2,6-dichloro-3-fluorophenyl)-N-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanimine

(E)-1-(2,6-dichloro-3-fluorophenyl)-N-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanimine (PubChem CID 58532297) has the molecular formula C18H12Cl2FN5 and a molecular weight of 388.23 g/mol. Its IUPAC name is (E)-1-(2,6-dichloro-3-fluorophenyl)-N-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(2,6-dichloro-3-fluorophenyl)-N-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanimine
PubChem CID58532297
Molecular FormulaC18H12Cl2FN5
Molecular Weight388.23 g/mol
Exact Mass387.05
IUPAC Name(E)-1-(2,6-dichloro-3-fluorophenyl)-N-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanimine
SMILESCn1cc(-c2cnc3ccn(/N=C/c4c(Cl)ccc(F)c4Cl)c3c2)cn1
InChIInChI=1S/C18H12Cl2FN5/c1-25-10-12(8-23-25)11-6-17-16(22-7-11)4-5-26(17)24-9-13-14(19)2-3-15(21)18(13)20/h2-10H,1H3/b24-9+
InChIKeyNAJGYRIAGFDRSZ-PGGKNCGUSA-N
XLogP4.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,6-dichloro-3-fluorophenyl)-N-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanimine?
The IUPAC name of (E)-1-(2,6-dichloro-3-fluorophenyl)-N-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanimine (CID 58532297) is (E)-1-(2,6-dichloro-3-fluorophenyl)-N-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanimine.
What is the SMILES notation for (E)-1-(2,6-dichloro-3-fluorophenyl)-N-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanimine?
The canonical SMILES for (E)-1-(2,6-dichloro-3-fluorophenyl)-N-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanimine is Cn1cc(-c2cnc3ccn(/N=C/c4c(Cl)ccc(F)c4Cl)c3c2)cn1.
What is the InChIKey of (E)-1-(2,6-dichloro-3-fluorophenyl)-N-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanimine?
The InChIKey is NAJGYRIAGFDRSZ-PGGKNCGUSA-N. The full InChI is InChI=1S/C18H12Cl2FN5/c1-25-10-12(8-23-25)11-6-17-16(22-7-11)4-5-26(17)24-9-13-14(19)2-3-15(21)18(13)20/h2-10H,1H3/b24-9+.
What are the key properties of (E)-1-(2,6-dichloro-3-fluorophenyl)-N-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanimine?
(E)-1-(2,6-dichloro-3-fluorophenyl)-N-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanimine has a molecular weight of 388.23 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6-dichloro-3-fluorophenyl)-N-[6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanimine is sourced from PubChem (CID 58532297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).