N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide

C33H34F2N4O5 — CID 44516657

About N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide

N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide (PubChem CID 44516657) has the molecular formula C33H34F2N4O5 and a molecular weight of 604.65 g/mol. Its IUPAC name is N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide
• PubChem CID: 44516657
• Molecular Formula: C33H34F2N4O5
• Molecular Weight: 604.65 g/mol
• Exact Mass: 604.25
• IUPAC Name: N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide
• SMILES: CC(NC(=O)C(C)(F)F)C(Oc1ccc2c(cnn2-c2cccc(C(=O)NC3CCCC3)c2)c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C33H34F2N4O5/c1-20(37-32(41)33(2,34)35)30(21-10-13-28-29(18-21)43-15-14-42-28)44-26-11-12-27-23(17-26)19-36-39(27)25-9-5-6-22(16-25)31(40)38-24-7-3-4-8-24/h5-6,9-13,16-20,24,30H,3-4,7-8,14-15H2,1-2H3,(H,37,41)(H,38,40)
• InChIKey: RVPULAGDRCHQCB-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide?

The IUPAC name of N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide (CID 44516657) is N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide.

What is the SMILES notation for N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide?

The canonical SMILES for N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide is CC(NC(=O)C(C)(F)F)C(Oc1ccc2c(cnn2-c2cccc(C(=O)NC3CCCC3)c2)c1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide?

The InChIKey is RVPULAGDRCHQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N4O5/c1-20(37-32(41)33(2,34)35)30(21-10-13-28-29(18-21)43-15-14-42-28)44-26-11-12-27-23(17-26)19-36-39(27)25-9-5-6-22(16-25)31(40)38-24-7-3-4-8-24/h5-6,9-13,16-20,24,30H,3-4,7-8,14-15H2,1-2H3,(H,37,41)(H,38,40).

What are the key properties of N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide?

N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide has a molecular weight of 604.65 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide is sourced from PubChem (CID 44516657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).