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

C22H16F2N4O2 — CID 135238306

IUPACN-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)cc(OC)c1F
InChIInChI=1S/C22H16F2N4O2/c1-3-20(29)28-17-7-13(8-18(30-2)21(17)24)14-6-15-16(11-27-22(15)26-10-14)12-4-5-25-19(23)9-12/h3-11H,1H2,2H3,(H,26,27)(H,28,29)
InChIKeyXGZAOJRUWAPXGA-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.70
Rot. Bonds5

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

N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]prop-2-enamide (PubChem CID 135238306) has the molecular formula C22H16F2N4O2 and a molecular weight of 406.39 g/mol. Its IUPAC name is N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]prop-2-enamide
PubChem CID135238306
Molecular FormulaC22H16F2N4O2
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC NameN-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)cc(OC)c1F
InChIInChI=1S/C22H16F2N4O2/c1-3-20(29)28-17-7-13(8-18(30-2)21(17)24)14-6-15-16(11-27-22(15)26-10-14)12-4-5-25-19(23)9-12/h3-11H,1H2,2H3,(H,26,27)(H,28,29)
InChIKeyXGZAOJRUWAPXGA-UHFFFAOYSA-N
XLogP4.70
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.70
H-Bond Donors ≤ 52
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-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]prop-2-enamide (CID 135238306) is N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)cc(OC)c1F.
What is the InChIKey of N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]prop-2-enamide?
The InChIKey is XGZAOJRUWAPXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O2/c1-3-20(29)28-17-7-13(8-18(30-2)21(17)24)14-6-15-16(11-27-22(15)26-10-14)12-4-5-25-19(23)9-12/h3-11H,1H2,2H3,(H,26,27)(H,28,29).
What are the key properties of N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]prop-2-enamide?
N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 406.39 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 135238306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).