N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide

C27H23F4N3O3 — CID 156574072

About N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide

N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide (PubChem CID 156574072) has the molecular formula C27H23F4N3O3 and a molecular weight of 513.49 g/mol. Its IUPAC name is N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide
• PubChem CID: 156574072
• Molecular Formula: C27H23F4N3O3
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.17
• IUPAC Name: N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide
• SMILES: C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc3c(c2)CCO3)c1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C27H23F4N3O3/c1-15(33-26(35)27(2,30)31)25(17-9-19(28)13-20(29)10-17)37-22-4-5-23-18(12-22)14-32-34(23)21-3-6-24-16(11-21)7-8-36-24/h3-6,9-15,25H,7-8H2,1-2H3,(H,33,35)/t15-,25-/m0/s1
• InChIKey: IEZZPDTUISJKLB-MQNRADLISA-N
• XLogP: 5.52
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?

The IUPAC name of N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide (CID 156574072) is N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide.

What is the SMILES notation for N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?

The canonical SMILES for N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc3c(c2)CCO3)c1)c1cc(F)cc(F)c1.

What is the InChIKey of N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?

The InChIKey is IEZZPDTUISJKLB-MQNRADLISA-N. The full InChI is InChI=1S/C27H23F4N3O3/c1-15(33-26(35)27(2,30)31)25(17-9-19(28)13-20(29)10-17)37-22-4-5-23-18(12-22)14-32-34(23)21-3-6-24-16(11-21)7-8-36-24/h3-6,9-15,25H,7-8H2,1-2H3,(H,33,35)/t15-,25-/m0/s1.

What are the key properties of N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?

N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide has a molecular weight of 513.49 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 156574072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).