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

C24H21FN4O3 — CID 135237992

IUPACN-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-2-(methoxymethyl)prop-2-enamide
SMILESC=C(COC)C(=O)Nc1cc(OC)cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)c1
InChIInChI=1S/C24H21FN4O3/c1-14(13-31-2)24(30)29-18-6-16(7-19(10-18)32-3)17-8-20-21(12-28-23(20)27-11-17)15-4-5-26-22(25)9-15/h4-12H,1,13H2,2-3H3,(H,27,28)(H,29,30)
InChIKeyVWHJBXSNSLAXGM-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.58
Rot. Bonds7

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

N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-2-(methoxymethyl)prop-2-enamide (PubChem CID 135237992) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-2-(methoxymethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-2-(methoxymethyl)prop-2-enamide
PubChem CID135237992
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC NameN-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-2-(methoxymethyl)prop-2-enamide
SMILESC=C(COC)C(=O)Nc1cc(OC)cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)c1
InChIInChI=1S/C24H21FN4O3/c1-14(13-31-2)24(30)29-18-6-16(7-19(10-18)32-3)17-8-20-21(12-28-23(20)27-11-17)15-4-5-26-22(25)9-15/h4-12H,1,13H2,2-3H3,(H,27,28)(H,29,30)
InChIKeyVWHJBXSNSLAXGM-UHFFFAOYSA-N
XLogP4.58
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-5-methoxyphenyl]-2-(methoxymethyl)prop-2-enamide?
The IUPAC name of N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-2-(methoxymethyl)prop-2-enamide (CID 135237992) is N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-2-(methoxymethyl)prop-2-enamide.
What is the SMILES notation for N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-2-(methoxymethyl)prop-2-enamide?
The canonical SMILES for N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-2-(methoxymethyl)prop-2-enamide is C=C(COC)C(=O)Nc1cc(OC)cc(-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]-5-methoxyphenyl]-2-(methoxymethyl)prop-2-enamide?
The InChIKey is VWHJBXSNSLAXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-14(13-31-2)24(30)29-18-6-16(7-19(10-18)32-3)17-8-20-21(12-28-23(20)27-11-17)15-4-5-26-22(25)9-15/h4-12H,1,13H2,2-3H3,(H,27,28)(H,29,30).
What are the key properties of N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-2-(methoxymethyl)prop-2-enamide?
N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-2-(methoxymethyl)prop-2-enamide has a molecular weight of 432.46 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]-5-methoxyphenyl]-2-(methoxymethyl)prop-2-enamide is sourced from PubChem (CID 135237992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).