methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C28H26F2N4O4 — CID 26229235

About methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26229235) has the molecular formula C28H26F2N4O4 and a molecular weight of 520.54 g/mol. Its IUPAC name is methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26229235
• Molecular Formula: C28H26F2N4O4
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.19
• IUPAC Name: methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc(F)c(F)c3)cnc2n1C[C@H]1CCCO1
• InChI: InChI=1S/C28H26F2N4O4/c1-37-28(36)25-24(33-27(35)18-6-3-2-4-7-18)21-13-19(31-14-17-9-10-22(29)23(30)12-17)15-32-26(21)34(25)16-20-8-5-11-38-20/h2-4,6-7,9-10,12-13,15,20,31H,5,8,11,14,16H2,1H3,(H,33,35)/t20-/m1/s1
• InChIKey: UAZIIDSHYQDDSO-HXUWFJFHSA-N
• XLogP: 5.14
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26229235) is methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc(F)c(F)c3)cnc2n1C[C@H]1CCCO1.

What is the InChIKey of methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is UAZIIDSHYQDDSO-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H26F2N4O4/c1-37-28(36)25-24(33-27(35)18-6-3-2-4-7-18)21-13-19(31-14-17-9-10-22(29)23(30)12-17)15-32-26(21)34(25)16-20-8-5-11-38-20/h2-4,6-7,9-10,12-13,15,20,31H,5,8,11,14,16H2,1H3,(H,33,35)/t20-/m1/s1.

What are the key properties of methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 520.54 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26229235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).