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

C27H25FN6O2 — CID 135237939

IUPAC(E)-N-[5-[3-(2-cyano-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-3-methoxyphenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccnc(C#N)c4)c3c2)cc(N(C)C(=O)/C=C/CN(C)C)c1F
InChIInChI=1S/C27H25FN6O2/c1-33(2)9-5-6-25(35)34(3)23-12-18(13-24(36-4)26(23)28)19-11-21-22(16-32-27(21)31-15-19)17-7-8-30-20(10-17)14-29/h5-8,10-13,15-16H,9H2,1-4H3,(H,31,32)/b6-5+
InChIKeyDBVBXXYFHBDTAC-AATRIKPKSA-N
MW484.54 g/mol
LogP4.39
Rot. Bonds7

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

(E)-N-[5-[3-(2-cyano-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-3-methoxyphenyl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 135237939) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is (E)-N-[5-[3-(2-cyano-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-3-methoxyphenyl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[3-(2-cyano-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-3-methoxyphenyl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID135237939
Molecular FormulaC27H25FN6O2
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC Name(E)-N-[5-[3-(2-cyano-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-3-methoxyphenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccnc(C#N)c4)c3c2)cc(N(C)C(=O)/C=C/CN(C)C)c1F
InChIInChI=1S/C27H25FN6O2/c1-33(2)9-5-6-25(35)34(3)23-12-18(13-24(36-4)26(23)28)19-11-21-22(16-32-27(21)31-15-19)17-7-8-30-20(10-17)14-29/h5-8,10-13,15-16H,9H2,1-4H3,(H,31,32)/b6-5+
InChIKeyDBVBXXYFHBDTAC-AATRIKPKSA-N
XLogP4.39
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[3-(2-cyano-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-3-methoxyphenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[5-[3-(2-cyano-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-3-methoxyphenyl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 135237939) is (E)-N-[5-[3-(2-cyano-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-3-methoxyphenyl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[5-[3-(2-cyano-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-3-methoxyphenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[5-[3-(2-cyano-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-3-methoxyphenyl]-4-(dimethylamino)-N-methylbut-2-enamide is COc1cc(-c2cnc3[nH]cc(-c4ccnc(C#N)c4)c3c2)cc(N(C)C(=O)/C=C/CN(C)C)c1F.
What is the InChIKey of (E)-N-[5-[3-(2-cyano-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-3-methoxyphenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is DBVBXXYFHBDTAC-AATRIKPKSA-N. The full InChI is InChI=1S/C27H25FN6O2/c1-33(2)9-5-6-25(35)34(3)23-12-18(13-24(36-4)26(23)28)19-11-21-22(16-32-27(21)31-15-19)17-7-8-30-20(10-17)14-29/h5-8,10-13,15-16H,9H2,1-4H3,(H,31,32)/b6-5+.
What are the key properties of (E)-N-[5-[3-(2-cyano-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-3-methoxyphenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
(E)-N-[5-[3-(2-cyano-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-3-methoxyphenyl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 484.54 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[3-(2-cyano-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-3-methoxyphenyl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 135237939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).