methyl 2-(4-fluorophenyl)-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-5-carboxylate

C28H28FN5O5 — CID 22965703

About methyl 2-(4-fluorophenyl)-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-5-carboxylate

methyl 2-(4-fluorophenyl)-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 22965703) has the molecular formula C28H28FN5O5 and a molecular weight of 533.56 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(4-fluorophenyl)-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 22965703
• Molecular Formula: C28H28FN5O5
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.21
• IUPAC Name: methyl 2-(4-fluorophenyl)-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: COC(=O)c1cc2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c2nc1NC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H28FN5O5/c1-28(2,3)39-27(37)31-15-21(35)32-24-20(26(36)38-5)14-19-22(16-10-12-30-13-11-16)23(34(4)25(19)33-24)17-6-8-18(29)9-7-17/h6-14H,15H2,1-5H3,(H,31,37)(H,32,33,35)
• InChIKey: VXOAFENYFAKUEG-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of methyl 2-(4-fluorophenyl)-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-5-carboxylate (CID 22965703) is methyl 2-(4-fluorophenyl)-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for methyl 2-(4-fluorophenyl)-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for methyl 2-(4-fluorophenyl)-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cc2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c2nc1NC(=O)CNC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-(4-fluorophenyl)-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is VXOAFENYFAKUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O5/c1-28(2,3)39-27(37)31-15-21(35)32-24-20(26(36)38-5)14-19-22(16-10-12-30-13-11-16)23(34(4)25(19)33-24)17-6-8-18(29)9-7-17/h6-14H,15H2,1-5H3,(H,31,37)(H,32,33,35).

What are the key properties of methyl 2-(4-fluorophenyl)-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-5-carboxylate?

methyl 2-(4-fluorophenyl)-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 533.56 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(4-fluorophenyl)-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 22965703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).