5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-methoxyphenyl]-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide

C30H28F4N4O4 — CID 162570596

About 5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-methoxyphenyl]-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide

5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-methoxyphenyl]-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 162570596) has the molecular formula C30H28F4N4O4 and a molecular weight of 584.57 g/mol. Its IUPAC name is 5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-methoxyphenyl]-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-methoxyphenyl]-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 162570596
• Molecular Formula: C30H28F4N4O4
• Molecular Weight: 584.57 g/mol
• Exact Mass: 584.20
• IUPAC Name: 5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-methoxyphenyl]-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(C2=CC=C(F)CC2)oc2nc(CCC(F)(F)F)c(-c3ccc(OC)c(C(=O)NC(C)(C)C#N)c3)cc12
• InChI: InChI=1S/C30H28F4N4O4/c1-29(2,15-35)38-26(39)20-13-17(7-10-23(20)41-4)19-14-21-24(27(40)36-3)25(16-5-8-18(31)9-6-16)42-28(21)37-22(19)11-12-30(32,33)34/h5,7-8,10,13-14H,6,9,11-12H2,1-4H3,(H,36,40)(H,38,39)
• InChIKey: RRJGHOBZFWMKDP-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 117.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.57
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-methoxyphenyl]-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-methoxyphenyl]-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 162570596) is 5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-methoxyphenyl]-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-methoxyphenyl]-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-methoxyphenyl]-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(C2=CC=C(F)CC2)oc2nc(CCC(F)(F)F)c(-c3ccc(OC)c(C(=O)NC(C)(C)C#N)c3)cc12.

What is the InChIKey of 5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-methoxyphenyl]-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is RRJGHOBZFWMKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N4O4/c1-29(2,15-35)38-26(39)20-13-17(7-10-23(20)41-4)19-14-21-24(27(40)36-3)25(16-5-8-18(31)9-6-16)42-28(21)37-22(19)11-12-30(32,33)34/h5,7-8,10,13-14H,6,9,11-12H2,1-4H3,(H,36,40)(H,38,39).

What are the key properties of 5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-methoxyphenyl]-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-methoxyphenyl]-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 584.57 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-cyanopropan-2-ylcarbamoyl)-4-methoxyphenyl]-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 162570596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).