N-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide

C20H18FN3O2 — CID 170318313

IUPACN-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnc2c(c1)c(C=Cc1ccc(OC)c(F)c1)cn2C
InChIInChI=1S/C20H18FN3O2/c1-4-19(25)23-15-10-16-14(12-24(2)20(16)22-11-15)7-5-13-6-8-18(26-3)17(21)9-13/h4-12H,1H2,2-3H3,(H,23,25)
InChIKeyISSZQXFJCRGXFL-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.02
Rot. Bonds5

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

N-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide (PubChem CID 170318313) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is N-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
PubChem CID170318313
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC NameN-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnc2c(c1)c(C=Cc1ccc(OC)c(F)c1)cn2C
InChIInChI=1S/C20H18FN3O2/c1-4-19(25)23-15-10-16-14(12-24(2)20(16)22-11-15)7-5-13-6-8-18(26-3)17(21)9-13/h4-12H,1H2,2-3H3,(H,23,25)
InChIKeyISSZQXFJCRGXFL-UHFFFAOYSA-N
XLogP4.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(3-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 170318346
N-[3-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroprop-2-enamide
CID 169260673
N-[3-(4-acetylphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 169260634
3-(3-fluoro-4-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 73423480
N-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 169260618
N-[3-(cyclohexylmethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 169260625
(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 55457385
[3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazolo[5,4-b]pyridin-5-yl]carbamic acid
CID 123878971
(E)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 134024985
(E)-N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 49055235
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-enamide
CID 86998719
N-[3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 39188207

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
The IUPAC name of N-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide (CID 170318313) is N-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide is C=CC(=O)Nc1cnc2c(c1)c(C=Cc1ccc(OC)c(F)c1)cn2C.
What is the InChIKey of N-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
The InChIKey is ISSZQXFJCRGXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-4-19(25)23-15-10-16-14(12-24(2)20(16)22-11-15)7-5-13-6-8-18(26-3)17(21)9-13/h4-12H,1H2,2-3H3,(H,23,25).
What are the key properties of N-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
N-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide has a molecular weight of 351.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide is sourced from PubChem (CID 170318313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).