5-[3-(tert-butylcarbamoyl)phenyl]-6-(2,2-difluoroethylamino)-2-[4-(2,2-difluoroethylamino)phenyl]-N-methylfuro[2,3-b]pyridine-3-carboxamide

C30H31F4N5O3 — CID 118586908

About 5-[3-(tert-butylcarbamoyl)phenyl]-6-(2,2-difluoroethylamino)-2-[4-(2,2-difluoroethylamino)phenyl]-N-methylfuro[2,3-b]pyridine-3-carboxamide

5-[3-(tert-butylcarbamoyl)phenyl]-6-(2,2-difluoroethylamino)-2-[4-(2,2-difluoroethylamino)phenyl]-N-methylfuro[2,3-b]pyridine-3-carboxamide (PubChem CID 118586908) has the molecular formula C30H31F4N5O3 and a molecular weight of 585.60 g/mol. Its IUPAC name is 5-[3-(tert-butylcarbamoyl)phenyl]-6-(2,2-difluoroethylamino)-2-[4-(2,2-difluoroethylamino)phenyl]-N-methylfuro[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(tert-butylcarbamoyl)phenyl]-6-(2,2-difluoroethylamino)-2-[4-(2,2-difluoroethylamino)phenyl]-N-methylfuro[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118586908
• Molecular Formula: C30H31F4N5O3
• Molecular Weight: 585.60 g/mol
• Exact Mass: 585.24
• IUPAC Name: 5-[3-(tert-butylcarbamoyl)phenyl]-6-(2,2-difluoroethylamino)-2-[4-(2,2-difluoroethylamino)phenyl]-N-methylfuro[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(NCC(F)F)cc2)oc2nc(NCC(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
• InChI: InChI=1S/C30H31F4N5O3/c1-30(2,3)39-27(40)18-7-5-6-17(12-18)20-13-21-24(28(41)35-4)25(42-29(21)38-26(20)37-15-23(33)34)16-8-10-19(11-9-16)36-14-22(31)32/h5-13,22-23,36H,14-15H2,1-4H3,(H,35,41)(H,37,38)(H,39,40)
• InChIKey: VOXYIGPWONRWEM-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 108.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-6-(2,2-difluoroethylamino)-2-[4-(2,2-difluoroethylamino)phenyl]-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-6-(2,2-difluoroethylamino)-2-[4-(2,2-difluoroethylamino)phenyl]-N-methylfuro[2,3-b]pyridine-3-carboxamide (CID 118586908) is 5-[3-(tert-butylcarbamoyl)phenyl]-6-(2,2-difluoroethylamino)-2-[4-(2,2-difluoroethylamino)phenyl]-N-methylfuro[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-(tert-butylcarbamoyl)phenyl]-6-(2,2-difluoroethylamino)-2-[4-(2,2-difluoroethylamino)phenyl]-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-(tert-butylcarbamoyl)phenyl]-6-(2,2-difluoroethylamino)-2-[4-(2,2-difluoroethylamino)phenyl]-N-methylfuro[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(NCC(F)F)cc2)oc2nc(NCC(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12.

What is the InChIKey of 5-[3-(tert-butylcarbamoyl)phenyl]-6-(2,2-difluoroethylamino)-2-[4-(2,2-difluoroethylamino)phenyl]-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The InChIKey is VOXYIGPWONRWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N5O3/c1-30(2,3)39-27(40)18-7-5-6-17(12-18)20-13-21-24(28(41)35-4)25(42-29(21)38-26(20)37-15-23(33)34)16-8-10-19(11-9-16)36-14-22(31)32/h5-13,22-23,36H,14-15H2,1-4H3,(H,35,41)(H,37,38)(H,39,40).

What are the key properties of 5-[3-(tert-butylcarbamoyl)phenyl]-6-(2,2-difluoroethylamino)-2-[4-(2,2-difluoroethylamino)phenyl]-N-methylfuro[2,3-b]pyridine-3-carboxamide?

5-[3-(tert-butylcarbamoyl)phenyl]-6-(2,2-difluoroethylamino)-2-[4-(2,2-difluoroethylamino)phenyl]-N-methylfuro[2,3-b]pyridine-3-carboxamide has a molecular weight of 585.60 g/mol, XLogP of 6.40, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(tert-butylcarbamoyl)phenyl]-6-(2,2-difluoroethylamino)-2-[4-(2,2-difluoroethylamino)phenyl]-N-methylfuro[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118586908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).