methyl 5-[1-(2-fluorophenyl)propan-2-ylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C27H29FN4O4 — CID 45163662

About methyl 5-[1-(2-fluorophenyl)propan-2-ylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[1-(2-fluorophenyl)propan-2-ylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45163662) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is methyl 5-[1-(2-fluorophenyl)propan-2-ylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[1-(2-fluorophenyl)propan-2-ylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45163662
• Molecular Formula: C27H29FN4O4
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.22
• IUPAC Name: methyl 5-[1-(2-fluorophenyl)propan-2-ylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC(C)Cc3ccccc3F)cnc2n1CC(C)C
• InChI: InChI=1S/C27H29FN4O4/c1-16(2)14-32-24(27(34)35-4)23(31-26(33)19-9-10-36-15-19)21-12-20(13-29-25(21)32)30-17(3)11-18-7-5-6-8-22(18)28/h5-10,12-13,15-17,30H,11,14H2,1-4H3,(H,31,33)
• InChIKey: WIHMTRVUMGYJSJ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 98.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(2-fluorophenyl)propan-2-ylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[1-(2-fluorophenyl)propan-2-ylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45163662) is methyl 5-[1-(2-fluorophenyl)propan-2-ylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[1-(2-fluorophenyl)propan-2-ylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[1-(2-fluorophenyl)propan-2-ylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC(C)Cc3ccccc3F)cnc2n1CC(C)C.

What is the InChIKey of methyl 5-[1-(2-fluorophenyl)propan-2-ylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is WIHMTRVUMGYJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-16(2)14-32-24(27(34)35-4)23(31-26(33)19-9-10-36-15-19)21-12-20(13-29-25(21)32)30-17(3)11-18-7-5-6-8-22(18)28/h5-10,12-13,15-17,30H,11,14H2,1-4H3,(H,31,33).

What are the key properties of methyl 5-[1-(2-fluorophenyl)propan-2-ylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 5-[1-(2-fluorophenyl)propan-2-ylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[1-(2-fluorophenyl)propan-2-ylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45163662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).