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

C26H26FN5O3 — CID 135237612

IUPAC(E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
SMILESCOc1cc(-c2c[nH]c3ncc(-c4cc(NC(=O)/C=C/CN(C)C)c(F)c(OC)c4)cc23)ccn1
InChIInChI=1S/C26H26FN5O3/c1-32(2)9-5-6-23(33)31-21-11-17(12-22(34-3)25(21)27)18-10-19-20(15-30-26(19)29-14-18)16-7-8-28-24(13-16)35-4/h5-8,10-15H,9H2,1-4H3,(H,29,30)(H,31,33)/b6-5+
InChIKeyCSTSEFCJLMJFPD-AATRIKPKSA-N
MW475.52 g/mol
LogP4.50
Rot. Bonds8

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

(E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide (PubChem CID 135237612) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
PubChem CID135237612
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name(E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
SMILESCOc1cc(-c2c[nH]c3ncc(-c4cc(NC(=O)/C=C/CN(C)C)c(F)c(OC)c4)cc23)ccn1
InChIInChI=1S/C26H26FN5O3/c1-32(2)9-5-6-23(33)31-21-11-17(12-22(34-3)25(21)27)18-10-19-20(15-30-26(19)29-14-18)16-7-8-28-24(13-16)35-4/h5-8,10-15H,9H2,1-4H3,(H,29,30)(H,31,33)/b6-5+
InChIKeyCSTSEFCJLMJFPD-AATRIKPKSA-N
XLogP4.50
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide (CID 135237612) is (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide is COc1cc(-c2c[nH]c3ncc(-c4cc(NC(=O)/C=C/CN(C)C)c(F)c(OC)c4)cc23)ccn1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?
The InChIKey is CSTSEFCJLMJFPD-AATRIKPKSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-32(2)9-5-6-23(33)31-21-11-17(12-22(34-3)25(21)27)18-10-19-20(15-30-26(19)29-14-18)16-7-8-28-24(13-16)35-4/h5-8,10-15H,9H2,1-4H3,(H,29,30)(H,31,33)/b6-5+.
What are the key properties of (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide has a molecular weight of 475.52 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide is sourced from PubChem (CID 135237612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).