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

C26H26FN5O2 — CID 135238547

IUPAC(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-N-methylbut-2-enamide
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)cc(N(C)C(=O)/C=C/CN(C)C)c1
InChIInChI=1S/C26H26FN5O2/c1-31(2)9-5-6-25(33)32(3)20-10-18(11-21(14-20)34-4)19-12-22-23(16-30-26(22)29-15-19)17-7-8-28-24(27)13-17/h5-8,10-16H,9H2,1-4H3,(H,29,30)/b6-5+
InChIKeyAUVBTGGMFPQCBU-AATRIKPKSA-N
MW459.53 g/mol
LogP4.52
Rot. Bonds7

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

(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-N-methylbut-2-enamide (PubChem CID 135238547) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-N-methylbut-2-enamide
PubChem CID135238547
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-N-methylbut-2-enamide
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)cc(N(C)C(=O)/C=C/CN(C)C)c1
InChIInChI=1S/C26H26FN5O2/c1-31(2)9-5-6-25(33)32(3)20-10-18(11-21(14-20)34-4)19-12-22-23(16-30-26(22)29-15-19)17-7-8-28-24(27)13-17/h5-8,10-16H,9H2,1-4H3,(H,29,30)/b6-5+
InChIKeyAUVBTGGMFPQCBU-AATRIKPKSA-N
XLogP4.52
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
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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Related Compounds

(E)-4-(dimethylamino)-N-methyl-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide
CID 135253599
(E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide
CID 135238002
(E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-methyl-N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
CID 160947671
N-[3-[3-(2-cyano-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-N-methylprop-2-enamide
CID 135237851
(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
CID 135238352
(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide
CID 135237744
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-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;N-[3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;N-[3-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide;bis(N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylprop-2-enamide)
CID 159248570
(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide
CID 135238179
(E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
CID 122421589
(E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide
CID 148773137
[5-[3-[4-(dimethylamino)but-2-enoylamino]-5-methoxyphenyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate
CID 135237488
1-[5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-5-methoxyphenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate
CID 135238418

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-N-methylbut-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-N-methylbut-2-enamide (CID 135238547) is (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-N-methylbut-2-enamide is COc1cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)cc(N(C)C(=O)/C=C/CN(C)C)c1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-N-methylbut-2-enamide?
The InChIKey is AUVBTGGMFPQCBU-AATRIKPKSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-31(2)9-5-6-25(33)32(3)20-10-18(11-21(14-20)34-4)19-12-22-23(16-30-26(22)29-15-19)17-7-8-28-24(27)13-17/h5-8,10-16H,9H2,1-4H3,(H,29,30)/b6-5+.
What are the key properties of (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-N-methylbut-2-enamide?
(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-N-methylbut-2-enamide has a molecular weight of 459.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-N-methylbut-2-enamide is sourced from PubChem (CID 135238547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).