5-[5-[(1-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

C28H22F4N6O4 — CID 118390630

About 5-[5-[(1-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

5-[5-[(1-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390630) has the molecular formula C28H22F4N6O4 and a molecular weight of 582.51 g/mol. Its IUPAC name is 5-[5-[(1-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[(1-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118390630
• Molecular Formula: C28H22F4N6O4
• Molecular Weight: 582.51 g/mol
• Exact Mass: 582.16
• IUPAC Name: 5-[5-[(1-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cnc(OC)c(C(=O)NC4(C#N)CC4)c3)cc12
• InChI: InChI=1S/C28H22F4N6O4/c1-34-24(40)20-18-10-17(15-9-19(25(41-2)35-11-15)23(39)38-27(12-33)7-8-27)22(36-13-28(30,31)32)37-26(18)42-21(20)14-3-5-16(29)6-4-14/h3-6,9-11H,7-8,13H2,1-2H3,(H,34,40)(H,36,37)(H,38,39)
• InChIKey: UGIBYWMZDBYDRW-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 142.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.51
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[5-[(1-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 118390630) is 5-[5-[(1-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[5-[(1-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[5-[(1-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cnc(OC)c(C(=O)NC4(C#N)CC4)c3)cc12.

What is the InChIKey of 5-[5-[(1-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is UGIBYWMZDBYDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N6O4/c1-34-24(40)20-18-10-17(15-9-19(25(41-2)35-11-15)23(39)38-27(12-33)7-8-27)22(36-13-28(30,31)32)37-26(18)42-21(20)14-3-5-16(29)6-4-14/h3-6,9-11H,7-8,13H2,1-2H3,(H,34,40)(H,36,37)(H,38,39).

What are the key properties of 5-[5-[(1-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

5-[5-[(1-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 582.51 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1-cyanocyclopropyl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118390630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).