5-[3-[[(1S)-1-cyano-1-cyclopropylethyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide

C31H26F4N4O3 — CID 118391933

About 5-[3-[[(1S)-1-cyano-1-cyclopropylethyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide

5-[3-[[(1S)-1-cyano-1-cyclopropylethyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118391933) has the molecular formula C31H26F4N4O3 and a molecular weight of 578.57 g/mol. Its IUPAC name is 5-[3-[[(1S)-1-cyano-1-cyclopropylethyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[[(1S)-1-cyano-1-cyclopropylethyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118391933
• Molecular Formula: C31H26F4N4O3
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.19
• IUPAC Name: 5-[3-[[(1S)-1-cyano-1-cyclopropylethyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)N[C@](C)(C#N)C4CC4)c3)cc12
• InChI: InChI=1S/C31H26F4N4O3/c1-30(16-36,20-8-9-20)39-27(40)19-5-3-4-18(14-19)22-15-23-25(28(41)37-2)26(17-6-10-21(32)11-7-17)42-29(23)38-24(22)12-13-31(33,34)35/h3-7,10-11,14-15,20H,8-9,12-13H2,1-2H3,(H,37,41)(H,39,40)/t30-/m1/s1
• InChIKey: ZKTPHJFBFMIDQB-SSEXGKCCSA-N
• XLogP: 6.58
• TPSA: 108.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1S)-1-cyano-1-cyclopropylethyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[3-[[(1S)-1-cyano-1-cyclopropylethyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 118391933) is 5-[3-[[(1S)-1-cyano-1-cyclopropylethyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-[[(1S)-1-cyano-1-cyclopropylethyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-[[(1S)-1-cyano-1-cyclopropylethyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)N[C@](C)(C#N)C4CC4)c3)cc12.

What is the InChIKey of 5-[3-[[(1S)-1-cyano-1-cyclopropylethyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is ZKTPHJFBFMIDQB-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H26F4N4O3/c1-30(16-36,20-8-9-20)39-27(40)19-5-3-4-18(14-19)22-15-23-25(28(41)37-2)26(17-6-10-21(32)11-7-17)42-29(23)38-24(22)12-13-31(33,34)35/h3-7,10-11,14-15,20H,8-9,12-13H2,1-2H3,(H,37,41)(H,39,40)/t30-/m1/s1.

What are the key properties of 5-[3-[[(1S)-1-cyano-1-cyclopropylethyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

5-[3-[[(1S)-1-cyano-1-cyclopropylethyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 578.57 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(1S)-1-cyano-1-cyclopropylethyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118391933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).