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

C38H37FN6O3 — CID 146635262

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

methyl 7-(dibenzylamino)-2-[2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635262) has the molecular formula C38H37FN6O3 and a molecular weight of 644.75 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(dibenzylamino)-2-[2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 146635262
• Molecular Formula: C38H37FN6O3
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.29
• IUPAC Name: methyl 7-(dibenzylamino)-2-[2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-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)cc3N3CC[C@@H](OC)C3)cc12
• InChI: InChI=1S/C38H37FN6O3/c1-43-17-15-40-36(43)27-18-31(39)34(33(19-27)44-16-14-28(24-44)47-2)32-20-29-30(38(46)48-3)21-41-37(35(29)42-32)45(22-25-10-6-4-7-11-25)23-26-12-8-5-9-13-26/h4-13,15,17-21,28,42H,14,16,22-24H2,1-3H3/t28-/m1/s1
• InChIKey: VGFQXYWLFYCETN-MUUNZHRXSA-N
• XLogP: 6.99
• TPSA: 88.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 7-(dibenzylamino)-2-[2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635262) is methyl 7-(dibenzylamino)-2-[2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-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-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for methyl 7-(dibenzylamino)-2-[2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-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)cc3N3CC[C@@H](OC)C3)cc12.

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

The InChIKey is VGFQXYWLFYCETN-MUUNZHRXSA-N. The full InChI is InChI=1S/C38H37FN6O3/c1-43-17-15-40-36(43)27-18-31(39)34(33(19-27)44-16-14-28(24-44)47-2)32-20-29-30(38(46)48-3)21-41-37(35(29)42-32)45(22-25-10-6-4-7-11-25)23-26-12-8-5-9-13-26/h4-13,15,17-21,28,42H,14,16,22-24H2,1-3H3/t28-/m1/s1.

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

methyl 7-(dibenzylamino)-2-[2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 644.75 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(dibenzylamino)-2-[2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).