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

C23H18F2N4O2 — CID 135237774

IUPACN-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)cc(OC)c1F
InChIInChI=1S/C23H18F2N4O2/c1-4-21(30)29(2)18-8-14(9-19(31-3)22(18)25)15-7-16-17(12-28-23(16)27-11-15)13-5-6-26-20(24)10-13/h4-12H,1H2,2-3H3,(H,27,28)
InChIKeyQETLTBZGINTVJO-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.73
Rot. Bonds5

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

N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylprop-2-enamide (PubChem CID 135237774) has the molecular formula C23H18F2N4O2 and a molecular weight of 420.42 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]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylprop-2-enamide
PubChem CID135237774
Molecular FormulaC23H18F2N4O2
Molecular Weight420.42 g/mol
Exact Mass420.14
IUPAC NameN-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)cc(OC)c1F
InChIInChI=1S/C23H18F2N4O2/c1-4-21(30)29(2)18-8-14(9-19(31-3)22(18)25)15-7-16-17(12-28-23(16)27-11-15)13-5-6-26-20(24)10-13/h4-12H,1H2,2-3H3,(H,27,28)
InChIKeyQETLTBZGINTVJO-UHFFFAOYSA-N
XLogP4.73
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.73
H-Bond Donors ≤ 51
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]-N-methylprop-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]-N-methylprop-2-enamide (CID 135237774) is N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylprop-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]-N-methylprop-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]-N-methylprop-2-enamide is C=CC(=O)N(C)c1cc(-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]-N-methylprop-2-enamide?
The InChIKey is QETLTBZGINTVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O2/c1-4-21(30)29(2)18-8-14(9-19(31-3)22(18)25)15-7-16-17(12-28-23(16)27-11-15)13-5-6-26-20(24)10-13/h4-12H,1H2,2-3H3,(H,27,28).
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]-N-methylprop-2-enamide?
N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylprop-2-enamide has a molecular weight of 420.42 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 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]-N-methylprop-2-enamide is sourced from PubChem (CID 135237774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).