N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

C21H15FN4O — CID 122421260

IUPACN-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)c1
InChIInChI=1S/C21H15FN4O/c1-2-20(27)26-16-5-3-4-13(8-16)15-9-17-18(12-25-21(17)24-11-15)14-6-7-23-19(22)10-14/h2-12H,1H2,(H,24,25)(H,26,27)
InChIKeyDXECOLCRBOPHAX-UHFFFAOYSA-N
MW358.38 g/mol
LogP4.56
Rot. Bonds4

About N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 122421260) has the molecular formula C21H15FN4O and a molecular weight of 358.38 g/mol. Its IUPAC name is N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
PubChem CID122421260
Molecular FormulaC21H15FN4O
Molecular Weight358.38 g/mol
Exact Mass358.12
IUPAC NameN-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)c1
InChIInChI=1S/C21H15FN4O/c1-2-20(27)26-16-5-3-4-13(8-16)15-9-17-18(12-25-21(17)24-11-15)14-6-7-23-19(22)10-14/h2-12H,1H2,(H,24,25)(H,26,27)
InChIKeyDXECOLCRBOPHAX-UHFFFAOYSA-N
XLogP4.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 122421260) is N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)c1.
What is the InChIKey of N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The InChIKey is DXECOLCRBOPHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O/c1-2-20(27)26-16-5-3-4-13(8-16)15-9-17-18(12-25-21(17)24-11-15)14-6-7-23-19(22)10-14/h2-12H,1H2,(H,24,25)(H,26,27).
What are the key properties of N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 358.38 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122421260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).