2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2-fluorophenyl)methylamino]pyridine-3-carbaldehyde

C20H14ClFN4O — CID 87612560

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2-fluorophenyl)methylamino]pyridine-3-carbaldehyde
SMILESO=Cc1ccc(NCc2ccccc2F)nc1-c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C20H14ClFN4O/c21-14-7-15-16(10-25-20(15)24-9-14)19-13(11-27)5-6-18(26-19)23-8-12-3-1-2-4-17(12)22/h1-7,9-11H,8H2,(H,23,26)(H,24,25)
InChIKeyRJHZVYQNLWYESZ-UHFFFAOYSA-N
MW380.81 g/mol
LogP4.84
Rot. Bonds5

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2-fluorophenyl)methylamino]pyridine-3-carbaldehyde

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2-fluorophenyl)methylamino]pyridine-3-carbaldehyde (PubChem CID 87612560) has the molecular formula C20H14ClFN4O and a molecular weight of 380.81 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2-fluorophenyl)methylamino]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2-fluorophenyl)methylamino]pyridine-3-carbaldehyde
PubChem CID87612560
Molecular FormulaC20H14ClFN4O
Molecular Weight380.81 g/mol
Exact Mass380.08
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2-fluorophenyl)methylamino]pyridine-3-carbaldehyde
SMILESO=Cc1ccc(NCc2ccccc2F)nc1-c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C20H14ClFN4O/c21-14-7-15-16(10-25-20(15)24-9-14)19-13(11-27)5-6-18(26-19)23-8-12-3-1-2-4-17(12)22/h1-7,9-11H,8H2,(H,23,26)(H,24,25)
InChIKeyRJHZVYQNLWYESZ-UHFFFAOYSA-N
XLogP4.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2-fluorophenyl)methylamino]pyridine-3-carbaldehyde?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2-fluorophenyl)methylamino]pyridine-3-carbaldehyde (CID 87612560) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2-fluorophenyl)methylamino]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2-fluorophenyl)methylamino]pyridine-3-carbaldehyde?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2-fluorophenyl)methylamino]pyridine-3-carbaldehyde is O=Cc1ccc(NCc2ccccc2F)nc1-c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2-fluorophenyl)methylamino]pyridine-3-carbaldehyde?
The InChIKey is RJHZVYQNLWYESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O/c21-14-7-15-16(10-25-20(15)24-9-14)19-13(11-27)5-6-18(26-19)23-8-12-3-1-2-4-17(12)22/h1-7,9-11H,8H2,(H,23,26)(H,24,25).
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2-fluorophenyl)methylamino]pyridine-3-carbaldehyde?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2-fluorophenyl)methylamino]pyridine-3-carbaldehyde has a molecular weight of 380.81 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2-fluorophenyl)methylamino]pyridine-3-carbaldehyde is sourced from PubChem (CID 87612560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).