5-[5-(2-cyanopropan-2-ylcarbamoyl)-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

C29H27F3N6O4 — CID 118390571

About 5-[5-(2-cyanopropan-2-ylcarbamoyl)-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

5-[5-(2-cyanopropan-2-ylcarbamoyl)-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390571) has the molecular formula C29H27F3N6O4 and a molecular weight of 580.57 g/mol. Its IUPAC name is 5-[5-(2-cyanopropan-2-ylcarbamoyl)-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(2-cyanopropan-2-ylcarbamoyl)-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118390571
• Molecular Formula: C29H27F3N6O4
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.20
• IUPAC Name: 5-[5-(2-cyanopropan-2-ylcarbamoyl)-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NCC(F)(F)F)c(-c3cnc(OC)c(C(=O)NC(C)(C)C#N)c3)cc12
• InChI: InChI=1S/C29H27F3N6O4/c1-15-6-8-16(9-7-15)22-21(25(40)34-4)19-11-18(23(37-27(19)42-22)36-14-29(30,31)32)17-10-20(26(41-5)35-12-17)24(39)38-28(2,3)13-33/h6-12H,14H2,1-5H3,(H,34,40)(H,36,37)(H,38,39)
• InChIKey: TXEXWQJANPUZNW-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 142.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-cyanopropan-2-ylcarbamoyl)-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[5-(2-cyanopropan-2-ylcarbamoyl)-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 118390571) is 5-[5-(2-cyanopropan-2-ylcarbamoyl)-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[5-(2-cyanopropan-2-ylcarbamoyl)-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[5-(2-cyanopropan-2-ylcarbamoyl)-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NCC(F)(F)F)c(-c3cnc(OC)c(C(=O)NC(C)(C)C#N)c3)cc12.

What is the InChIKey of 5-[5-(2-cyanopropan-2-ylcarbamoyl)-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is TXEXWQJANPUZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O4/c1-15-6-8-16(9-7-15)22-21(25(40)34-4)19-11-18(23(37-27(19)42-22)36-14-29(30,31)32)17-10-20(26(41-5)35-12-17)24(39)38-28(2,3)13-33/h6-12H,14H2,1-5H3,(H,34,40)(H,36,37)(H,38,39).

What are the key properties of 5-[5-(2-cyanopropan-2-ylcarbamoyl)-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

5-[5-(2-cyanopropan-2-ylcarbamoyl)-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 580.57 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2-cyanopropan-2-ylcarbamoyl)-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118390571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).