propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

C26H29F2N5O3 — CID 175379354

About propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (PubChem CID 175379354) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
• PubChem CID: 175379354
• Molecular Formula: C26H29F2N5O3
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.22
• IUPAC Name: propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
• SMILES: C=CC(F)(F)Cn1c(-c2nc3cc(C(=O)OC(C)C)cc(OC)c3n2C)cc2ccc(C(C)N)nc21
• InChI: InChI=1S/C26H29F2N5O3/c1-7-26(27,28)13-33-20(11-16-8-9-18(15(4)29)30-23(16)33)24-31-19-10-17(25(34)36-14(2)3)12-21(35-6)22(19)32(24)5/h7-12,14-15H,1,13,29H2,2-6H3
• InChIKey: AVZIRJUIARGOMJ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The IUPAC name of propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (CID 175379354) is propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is C=CC(F)(F)Cn1c(-c2nc3cc(C(=O)OC(C)C)cc(OC)c3n2C)cc2ccc(C(C)N)nc21.

What is the InChIKey of propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The InChIKey is AVZIRJUIARGOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-7-26(27,28)13-33-20(11-16-8-9-18(15(4)29)30-23(16)33)24-31-19-10-17(25(34)36-14(2)3)12-21(35-6)22(19)32(24)5/h7-12,14-15H,1,13,29H2,2-6H3.

What are the key properties of propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate has a molecular weight of 497.55 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 175379354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).