5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-6-(2-fluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide

C28H23F2N5O3 — CID 144928382

About 5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-6-(2-fluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide

5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-6-(2-fluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide (PubChem CID 144928382) has the molecular formula C28H23F2N5O3 and a molecular weight of 515.52 g/mol. Its IUPAC name is 5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-6-(2-fluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-6-(2-fluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
• PubChem CID: 144928382
• Molecular Formula: C28H23F2N5O3
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.18
• IUPAC Name: 5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-6-(2-fluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCCF)c(-c3cccc(C(=O)NC4(C#N)CC4)c3)cc12
• InChI: InChI=1S/C28H23F2N5O3/c1-32-26(37)22-21-14-20(17-3-2-4-18(13-17)25(36)35-28(15-31)9-10-28)24(33-12-11-29)34-27(21)38-23(22)16-5-7-19(30)8-6-16/h2-8,13-14H,9-12H2,1H3,(H,32,37)(H,33,34)(H,35,36)
• InChIKey: NZVITWBHCQQHJD-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 120.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-6-(2-fluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-6-(2-fluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide (CID 144928382) is 5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-6-(2-fluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-6-(2-fluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-6-(2-fluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCCF)c(-c3cccc(C(=O)NC4(C#N)CC4)c3)cc12.

What is the InChIKey of 5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-6-(2-fluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The InChIKey is NZVITWBHCQQHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O3/c1-32-26(37)22-21-14-20(17-3-2-4-18(13-17)25(36)35-28(15-31)9-10-28)24(33-12-11-29)34-27(21)38-23(22)16-5-7-19(30)8-6-16/h2-8,13-14H,9-12H2,1H3,(H,32,37)(H,33,34)(H,35,36).

What are the key properties of 5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-6-(2-fluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-6-(2-fluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide has a molecular weight of 515.52 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-6-(2-fluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 144928382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).