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

C24H21FN4O2 — CID 135237569

IUPACN-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)cc(OC)c1F
InChIInChI=1S/C24H21FN4O2/c1-5-22(30)29(3)20-10-16(11-21(31-4)23(20)25)17-9-18-19(13-28-24(18)27-12-17)15-6-7-26-14(2)8-15/h5-13H,1H2,2-4H3,(H,27,28)
InChIKeyMPYKMNDQPFTXBG-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.90
Rot. Bonds5

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

N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide (PubChem CID 135237569) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide
PubChem CID135237569
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC NameN-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)cc(OC)c1F
InChIInChI=1S/C24H21FN4O2/c1-5-22(30)29(3)20-10-16(11-21(31-4)23(20)25)17-9-18-19(13-28-24(18)27-12-17)15-6-7-26-14(2)8-15/h5-13H,1H2,2-4H3,(H,27,28)
InChIKeyMPYKMNDQPFTXBG-UHFFFAOYSA-N
XLogP4.90
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.90
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

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1-tert-butyl-N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide (CID 135237569) is N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)cc(OC)c1F.
What is the InChIKey of N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide?
The InChIKey is MPYKMNDQPFTXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-5-22(30)29(3)20-10-16(11-21(31-4)23(20)25)17-9-18-19(13-28-24(18)27-12-17)15-6-7-26-14(2)8-15/h5-13H,1H2,2-4H3,(H,27,28).
What are the key properties of N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide?
N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide has a molecular weight of 416.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 135237569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).