methyl 3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C26H29F3N4O4 — CID 45164978

About methyl 3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45164978) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is methyl 3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45164978
• Molecular Formula: C26H29F3N4O4
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.21
• IUPAC Name: methyl 3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C2CCCO2)c2cc(NC(C)CC(F)(F)F)cnc2n1CCc1ccccc1
• InChI: InChI=1S/C26H29F3N4O4/c1-16(14-26(27,28)29)31-18-13-19-21(32-24(34)20-9-6-12-37-20)22(25(35)36-2)33(23(19)30-15-18)11-10-17-7-4-3-5-8-17/h3-5,7-8,13,15-16,20,31H,6,9-12,14H2,1-2H3,(H,32,34)
• InChIKey: RUTWUCHLCVUSCB-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45164978) is methyl 3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CCCO2)c2cc(NC(C)CC(F)(F)F)cnc2n1CCc1ccccc1.

What is the InChIKey of methyl 3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is RUTWUCHLCVUSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-16(14-26(27,28)29)31-18-13-19-21(32-24(34)20-9-6-12-37-20)22(25(35)36-2)33(23(19)30-15-18)11-10-17-7-4-3-5-8-17/h3-5,7-8,13,15-16,20,31H,6,9-12,14H2,1-2H3,(H,32,34).

What are the key properties of methyl 3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 518.54 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45164978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).