methyl 7-(dibenzylamino)-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C37H33F3N6O2 — CID 146635256

About methyl 7-(dibenzylamino)-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 7-(dibenzylamino)-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635256) has the molecular formula C37H33F3N6O2 and a molecular weight of 650.71 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(dibenzylamino)-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 146635256
• Molecular Formula: C37H33F3N6O2
• Molecular Weight: 650.71 g/mol
• Exact Mass: 650.26
• IUPAC Name: methyl 7-(dibenzylamino)-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3c(F)cc(-c4nccn4C)cc3N3CCC(F)(F)C3)cc12
• InChI: InChI=1S/C37H33F3N6O2/c1-44-16-14-41-34(44)26-17-29(38)32(31(18-26)45-15-13-37(39,40)23-45)30-19-27-28(36(47)48-2)20-42-35(33(27)43-30)46(21-24-9-5-3-6-10-24)22-25-11-7-4-8-12-25/h3-12,14,16-20,43H,13,15,21-23H2,1-2H3
• InChIKey: KJMUZQIPSZNEMP-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 79.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.71
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 7-(dibenzylamino)-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of methyl 7-(dibenzylamino)-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635256) is methyl 7-(dibenzylamino)-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for methyl 7-(dibenzylamino)-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for methyl 7-(dibenzylamino)-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3c(F)cc(-c4nccn4C)cc3N3CCC(F)(F)C3)cc12.

What is the InChIKey of methyl 7-(dibenzylamino)-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is KJMUZQIPSZNEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3N6O2/c1-44-16-14-41-34(44)26-17-29(38)32(31(18-26)45-15-13-37(39,40)23-45)30-19-27-28(36(47)48-2)20-42-35(33(27)43-30)46(21-24-9-5-3-6-10-24)22-25-11-7-4-8-12-25/h3-12,14,16-20,43H,13,15,21-23H2,1-2H3.

What are the key properties of methyl 7-(dibenzylamino)-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

methyl 7-(dibenzylamino)-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 650.71 g/mol, XLogP of 7.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(dibenzylamino)-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).