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

C23H19FN4O2 — CID 135237762

IUPACN-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OC)cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2C)c1
InChIInChI=1S/C23H19FN4O2/c1-4-21(29)28-16-7-15(8-17(10-16)30-3)18-11-26-23-22(13(18)2)19(12-27-23)14-5-6-25-20(24)9-14/h4-12H,1H2,2-3H3,(H,26,27)(H,28,29)
InChIKeyCIOISRISHFMLNA-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.87
Rot. Bonds5

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

N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]prop-2-enamide (PubChem CID 135237762) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]prop-2-enamide
PubChem CID135237762
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC NameN-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OC)cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2C)c1
InChIInChI=1S/C23H19FN4O2/c1-4-21(29)28-16-7-15(8-17(10-16)30-3)18-11-26-23-22(13(18)2)19(12-27-23)14-5-6-25-20(24)9-14/h4-12H,1H2,2-3H3,(H,26,27)(H,28,29)
InChIKeyCIOISRISHFMLNA-UHFFFAOYSA-N
XLogP4.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.87
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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CID 57920205

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]prop-2-enamide (CID 135237762) is N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(OC)cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2C)c1.
What is the InChIKey of N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]prop-2-enamide?
The InChIKey is CIOISRISHFMLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2/c1-4-21(29)28-16-7-15(8-17(10-16)30-3)18-11-26-23-22(13(18)2)19(12-27-23)14-5-6-25-20(24)9-14/h4-12H,1H2,2-3H3,(H,26,27)(H,28,29).
What are the key properties of N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]prop-2-enamide?
N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]prop-2-enamide has a molecular weight of 402.43 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-fluoro-4-pyridinyl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 135237762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).