3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide

C32H32F2N4O7S — CID 68580029

IUPAC3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)c1)c1ccc2c(c1)OCOC2
InChIInChI=1S/C32H32F2N4O7S/c1-19(36-31(40)32(2,33)34)29(20-6-7-22-16-43-18-44-28(22)14-20)45-26-8-9-27-23(13-26)15-35-38(27)25-5-3-4-21(12-25)30(39)37-24-10-11-46(41,42)17-24/h3-9,12-15,19,24,29H,10-11,16-18H2,1-2H3,(H,36,40)(H,37,39)/t19-,24-,29-/m0/s1
InChIKeyUJHWQXHVXNNPAL-KADOZOMVSA-N
MW654.69 g/mol
LogP4.09
Rot. Bonds9

About 3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide

3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide (PubChem CID 68580029) has the molecular formula C32H32F2N4O7S and a molecular weight of 654.69 g/mol. Its IUPAC name is 3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide.

Molecular Properties

Compound Name3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
PubChem CID68580029
Molecular FormulaC32H32F2N4O7S
Molecular Weight654.69 g/mol
Exact Mass654.20
IUPAC Name3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)c1)c1ccc2c(c1)OCOC2
InChIInChI=1S/C32H32F2N4O7S/c1-19(36-31(40)32(2,33)34)29(20-6-7-22-16-43-18-44-28(22)14-20)45-26-8-9-27-23(13-26)15-35-38(27)25-5-3-4-21(12-25)30(39)37-24-10-11-46(41,42)17-24/h3-9,12-15,19,24,29H,10-11,16-18H2,1-2H3,(H,36,40)(H,37,39)/t19-,24-,29-/m0/s1
InChIKeyUJHWQXHVXNNPAL-KADOZOMVSA-N
XLogP4.09
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.69
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The IUPAC name of 3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide (CID 68580029) is 3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide.
What is the SMILES notation for 3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The canonical SMILES for 3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)c1)c1ccc2c(c1)OCOC2.
What is the InChIKey of 3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The InChIKey is UJHWQXHVXNNPAL-KADOZOMVSA-N. The full InChI is InChI=1S/C32H32F2N4O7S/c1-19(36-31(40)32(2,33)34)29(20-6-7-22-16-43-18-44-28(22)14-20)45-26-8-9-27-23(13-26)15-35-38(27)25-5-3-4-21(12-25)30(39)37-24-10-11-46(41,42)17-24/h3-9,12-15,19,24,29H,10-11,16-18H2,1-2H3,(H,36,40)(H,37,39)/t19-,24-,29-/m0/s1.
What are the key properties of 3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide has a molecular weight of 654.69 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]indazol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide is sourced from PubChem (CID 68580029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).