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

C26H24F3N5O — CID 135238179

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

(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 135238179) has the molecular formula C26H24F3N5O and a molecular weight of 479.51 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide
• PubChem CID: 135238179
• Molecular Formula: C26H24F3N5O
• Molecular Weight: 479.51 g/mol
• Exact Mass: 479.19
• IUPAC Name: (E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide
• SMILES: Cc1cc(-c2c[nH]c3ncc(-c4cc(NC(=O)/C=C/CN(C)C)cc(C(F)(F)F)c4)cc23)ccn1
• InChI: InChI=1S/C26H24F3N5O/c1-16-9-17(6-7-30-16)23-15-32-25-22(23)12-19(14-31-25)18-10-20(26(27,28)29)13-21(11-18)33-24(35)5-4-8-34(2)3/h4-7,9-15H,8H2,1-3H3,(H,31,32)(H,33,35)/b5-4+
• InChIKey: KPVWZPAMSUTLAP-SNAWJCMRSA-N
• XLogP: 5.68
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.51
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide?

The IUPAC name of (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) is (E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide is Cc1cc(-c2c[nH]c3ncc(-c4cc(NC(=O)/C=C/CN(C)C)cc(C(F)(F)F)c4)cc23)ccn1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide?

The InChIKey is KPVWZPAMSUTLAP-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H24F3N5O/c1-16-9-17(6-7-30-16)23-15-32-25-22(23)12-19(14-31-25)18-10-20(26(27,28)29)13-21(11-18)33-24(35)5-4-8-34(2)3/h4-7,9-15H,8H2,1-3H3,(H,31,32)(H,33,35)/b5-4+.

What are the key properties of (E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide?

(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 479.51 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 135238179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).