N-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-1-[1-[3-(2-cyclopentylacetyl)phenyl]indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide

C34H35F2N3O5 — CID 158522202

About N-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-1-[1-[3-(2-cyclopentylacetyl)phenyl]indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide

N-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-1-[1-[3-(2-cyclopentylacetyl)phenyl]indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide (PubChem CID 158522202) has the molecular formula C34H35F2N3O5 and a molecular weight of 603.67 g/mol. Its IUPAC name is N-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-1-[1-[3-(2-cyclopentylacetyl)phenyl]indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-1-[1-[3-(2-cyclopentylacetyl)phenyl]indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide
• PubChem CID: 158522202
• Molecular Formula: C34H35F2N3O5
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.25
• IUPAC Name: N-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-1-[1-[3-(2-cyclopentylacetyl)phenyl]indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide
• SMILES: C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)CC3CCCC3)c2)c1)c1ccc2c(c1)OCOC2
• InChI: InChI=1S/C34H35F2N3O5/c1-21(38-33(41)34(2,35)36)32(24-10-11-25-19-42-20-43-31(25)17-24)44-28-12-13-29-26(16-28)18-37-39(29)27-9-5-8-23(15-27)30(40)14-22-6-3-4-7-22/h5,8-13,15-18,21-22,32H,3-4,6-7,14,19-20H2,1-2H3,(H,38,41)/t21-,32-/m0/s1
• InChIKey: HMIUVNOBIQFCOY-MNAQKMTRSA-N
• XLogP: 6.93
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-1-[1-[3-(2-cyclopentylacetyl)phenyl]indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?

The IUPAC name of N-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-1-[1-[3-(2-cyclopentylacetyl)phenyl]indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide (CID 158522202) is N-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-1-[1-[3-(2-cyclopentylacetyl)phenyl]indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide.

What is the SMILES notation for N-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-1-[1-[3-(2-cyclopentylacetyl)phenyl]indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?

The canonical SMILES for N-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-1-[1-[3-(2-cyclopentylacetyl)phenyl]indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)CC3CCCC3)c2)c1)c1ccc2c(c1)OCOC2.

What is the InChIKey of N-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-1-[1-[3-(2-cyclopentylacetyl)phenyl]indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?

The InChIKey is HMIUVNOBIQFCOY-MNAQKMTRSA-N. The full InChI is InChI=1S/C34H35F2N3O5/c1-21(38-33(41)34(2,35)36)32(24-10-11-25-19-42-20-43-31(25)17-24)44-28-12-13-29-26(16-28)18-37-39(29)27-9-5-8-23(15-27)30(40)14-22-6-3-4-7-22/h5,8-13,15-18,21-22,32H,3-4,6-7,14,19-20H2,1-2H3,(H,38,41)/t21-,32-/m0/s1.

What are the key properties of N-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-1-[1-[3-(2-cyclopentylacetyl)phenyl]indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?

N-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-1-[1-[3-(2-cyclopentylacetyl)phenyl]indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide has a molecular weight of 603.67 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-1-[1-[3-(2-cyclopentylacetyl)phenyl]indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 158522202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).