2-(2-chloro-4-pyridinyl)-3-(4-fluorophenyl)-5-isocyano-1H-pyrrolo[3,2-b]pyridine

C19H10ClFN4 — CID 58407677

IUPAC2-(2-chloro-4-pyridinyl)-3-(4-fluorophenyl)-5-isocyano-1H-pyrrolo[3,2-b]pyridine
SMILES[C-]#[N+]c1ccc2[nH]c(-c3ccnc(Cl)c3)c(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C19H10ClFN4/c1-22-16-7-6-14-19(25-16)17(11-2-4-13(21)5-3-11)18(24-14)12-8-9-23-15(20)10-12/h2-10,24H
InChIKeyPEOXFIRSXRCFCI-UHFFFAOYSA-N
MW348.77 g/mol
LogP5.64
Rot. Bonds2

About 2-(2-chloro-4-pyridinyl)-3-(4-fluorophenyl)-5-isocyano-1H-pyrrolo[3,2-b]pyridine

2-(2-chloro-4-pyridinyl)-3-(4-fluorophenyl)-5-isocyano-1H-pyrrolo[3,2-b]pyridine (PubChem CID 58407677) has the molecular formula C19H10ClFN4 and a molecular weight of 348.77 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-3-(4-fluorophenyl)-5-isocyano-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-3-(4-fluorophenyl)-5-isocyano-1H-pyrrolo[3,2-b]pyridine
PubChem CID58407677
Molecular FormulaC19H10ClFN4
Molecular Weight348.77 g/mol
Exact Mass348.06
IUPAC Name2-(2-chloro-4-pyridinyl)-3-(4-fluorophenyl)-5-isocyano-1H-pyrrolo[3,2-b]pyridine
SMILES[C-]#[N+]c1ccc2[nH]c(-c3ccnc(Cl)c3)c(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C19H10ClFN4/c1-22-16-7-6-14-19(25-16)17(11-2-4-13(21)5-3-11)18(24-14)12-8-9-23-15(20)10-12/h2-10,24H
InChIKeyPEOXFIRSXRCFCI-UHFFFAOYSA-N
XLogP5.64
TPSA45.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.77
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-pyridinyl)-3-(4-fluorophenyl)-5-isocyano-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-3-(4-fluorophenyl)-5-isocyano-1H-pyrrolo[3,2-b]pyridine (CID 58407677) is 2-(2-chloro-4-pyridinyl)-3-(4-fluorophenyl)-5-isocyano-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-3-(4-fluorophenyl)-5-isocyano-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-3-(4-fluorophenyl)-5-isocyano-1H-pyrrolo[3,2-b]pyridine is [C-]#[N+]c1ccc2[nH]c(-c3ccnc(Cl)c3)c(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-3-(4-fluorophenyl)-5-isocyano-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is PEOXFIRSXRCFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClFN4/c1-22-16-7-6-14-19(25-16)17(11-2-4-13(21)5-3-11)18(24-14)12-8-9-23-15(20)10-12/h2-10,24H.
What are the key properties of 2-(2-chloro-4-pyridinyl)-3-(4-fluorophenyl)-5-isocyano-1H-pyrrolo[3,2-b]pyridine?
2-(2-chloro-4-pyridinyl)-3-(4-fluorophenyl)-5-isocyano-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 348.77 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyridinyl)-3-(4-fluorophenyl)-5-isocyano-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 58407677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).