N-[5-[(5-chloroimidazo[4,5-b]pyridin-3-yl)methyl]-2-fluorophenyl]prop-2-enamide

C16H12ClFN4O — CID 177373804

IUPACN-[5-[(5-chloroimidazo[4,5-b]pyridin-3-yl)methyl]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Cn2cnc3ccc(Cl)nc32)ccc1F
InChIInChI=1S/C16H12ClFN4O/c1-2-15(23)20-13-7-10(3-4-11(13)18)8-22-9-19-12-5-6-14(17)21-16(12)22/h2-7,9H,1,8H2,(H,20,23)
InChIKeyXUZLJISSHBHXIF-UHFFFAOYSA-N
MW330.75 g/mol
LogP3.40
Rot. Bonds4

About N-[5-[(5-chloroimidazo[4,5-b]pyridin-3-yl)methyl]-2-fluorophenyl]prop-2-enamide

N-[5-[(5-chloroimidazo[4,5-b]pyridin-3-yl)methyl]-2-fluorophenyl]prop-2-enamide (PubChem CID 177373804) has the molecular formula C16H12ClFN4O and a molecular weight of 330.75 g/mol. Its IUPAC name is N-[5-[(5-chloroimidazo[4,5-b]pyridin-3-yl)methyl]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[(5-chloroimidazo[4,5-b]pyridin-3-yl)methyl]-2-fluorophenyl]prop-2-enamide
PubChem CID177373804
Molecular FormulaC16H12ClFN4O
Molecular Weight330.75 g/mol
Exact Mass330.07
IUPAC NameN-[5-[(5-chloroimidazo[4,5-b]pyridin-3-yl)methyl]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Cn2cnc3ccc(Cl)nc32)ccc1F
InChIInChI=1S/C16H12ClFN4O/c1-2-15(23)20-13-7-10(3-4-11(13)18)8-22-9-19-12-5-6-14(17)21-16(12)22/h2-7,9H,1,8H2,(H,20,23)
InChIKeyXUZLJISSHBHXIF-UHFFFAOYSA-N
XLogP3.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-chloroimidazo[4,5-b]pyridin-3-yl)methyl]-2-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[5-[(5-chloroimidazo[4,5-b]pyridin-3-yl)methyl]-2-fluorophenyl]prop-2-enamide (CID 177373804) is N-[5-[(5-chloroimidazo[4,5-b]pyridin-3-yl)methyl]-2-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[(5-chloroimidazo[4,5-b]pyridin-3-yl)methyl]-2-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[5-[(5-chloroimidazo[4,5-b]pyridin-3-yl)methyl]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(Cn2cnc3ccc(Cl)nc32)ccc1F.
What is the InChIKey of N-[5-[(5-chloroimidazo[4,5-b]pyridin-3-yl)methyl]-2-fluorophenyl]prop-2-enamide?
The InChIKey is XUZLJISSHBHXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O/c1-2-15(23)20-13-7-10(3-4-11(13)18)8-22-9-19-12-5-6-14(17)21-16(12)22/h2-7,9H,1,8H2,(H,20,23).
What are the key properties of N-[5-[(5-chloroimidazo[4,5-b]pyridin-3-yl)methyl]-2-fluorophenyl]prop-2-enamide?
N-[5-[(5-chloroimidazo[4,5-b]pyridin-3-yl)methyl]-2-fluorophenyl]prop-2-enamide has a molecular weight of 330.75 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-chloroimidazo[4,5-b]pyridin-3-yl)methyl]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 177373804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).