(E)-3-[4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenyl]prop-2-enamide

C36H36FN7O3 — CID 166493387

About (E)-3-[4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenyl]prop-2-enamide

(E)-3-[4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenyl]prop-2-enamide (PubChem CID 166493387) has the molecular formula C36H36FN7O3 and a molecular weight of 633.73 g/mol. Its IUPAC name is (E)-3-[4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenyl]prop-2-enamide
• PubChem CID: 166493387
• Molecular Formula: C36H36FN7O3
• Molecular Weight: 633.73 g/mol
• Exact Mass: 633.29
• IUPAC Name: (E)-3-[4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenyl]prop-2-enamide
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(/C=C/C(N)=O)c(F)c5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C36H36FN7O3/c1-42-33-27(14-24(16-30(33)47-2)36(46)44-18-23-8-11-28(44)32(23)39)41-35(42)29-15-22-7-10-26(40-34(22)43(29)17-19-3-4-19)21-6-5-20(25(37)13-21)9-12-31(38)45/h5-7,9-10,12-16,19,23,28,32H,3-4,8,11,17-18,39H2,1-2H3,(H2,38,45)/b12-9+/t23?,28?,32-/m1/s1
• InChIKey: IUZOVPFMLVKCDP-BNMJUGIKSA-N
• XLogP: 4.87
• TPSA: 134.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.73
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenyl]prop-2-enamide?

The IUPAC name of (E)-3-[4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenyl]prop-2-enamide (CID 166493387) is (E)-3-[4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenyl]prop-2-enamide is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(/C=C/C(N)=O)c(F)c5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of (E)-3-[4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenyl]prop-2-enamide?

The InChIKey is IUZOVPFMLVKCDP-BNMJUGIKSA-N. The full InChI is InChI=1S/C36H36FN7O3/c1-42-33-27(14-24(16-30(33)47-2)36(46)44-18-23-8-11-28(44)32(23)39)41-35(42)29-15-22-7-10-26(40-34(22)43(29)17-19-3-4-19)21-6-5-20(25(37)13-21)9-12-31(38)45/h5-7,9-10,12-16,19,23,28,32H,3-4,8,11,17-18,39H2,1-2H3,(H2,38,45)/b12-9+/t23?,28?,32-/m1/s1.

What are the key properties of (E)-3-[4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenyl]prop-2-enamide?

(E)-3-[4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenyl]prop-2-enamide has a molecular weight of 633.73 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 166493387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).