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

C32H34F2N4O7S — CID 68577966

IUPAC3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3S)-1,1-dihydroxythiolan-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)OCCO2
InChIInChI=1S/C32H34F2N4O7S/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)44-12-11-43-27)45-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-13-46(41,42)18-23/h3-9,14-17,19,23,29,41-42H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23-,29-/m0/s1
InChIKeyBDSKSMZTYCPJLS-IFCAXNDLSA-N
MW656.71 g/mol
LogP5.33
Rot. Bonds9

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

3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3S)-1,1-dihydroxythiolan-3-yl]benzamide (PubChem CID 68577966) has the molecular formula C32H34F2N4O7S and a molecular weight of 656.71 g/mol. Its IUPAC name is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3S)-1,1-dihydroxythiolan-3-yl]benzamide.

Molecular Properties

Compound Name3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3S)-1,1-dihydroxythiolan-3-yl]benzamide
PubChem CID68577966
Molecular FormulaC32H34F2N4O7S
Molecular Weight656.71 g/mol
Exact Mass656.21
IUPAC Name3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3S)-1,1-dihydroxythiolan-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)OCCO2
InChIInChI=1S/C32H34F2N4O7S/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)44-12-11-43-27)45-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-13-46(41,42)18-23/h3-9,14-17,19,23,29,41-42H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23-,29-/m0/s1
InChIKeyBDSKSMZTYCPJLS-IFCAXNDLSA-N
XLogP5.33
TPSA144.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3S)-1,1-dihydroxythiolan-3-yl]benzamide with MolForge

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Related Compounds

N-cyclopentyl-3-[5-[2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]benzamide
CID 44516657
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
N-[(1R,2S)-1-[1-[3-(2-cyclopentylacetyl)phenyl]indazol-5-yl]oxy-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-2,2-difluoropropanamide
CID 147552682
N-[(1R,2S)-1-[1-[3-[(cyclopentylamino)-hydroxymethyl]phenyl]indazol-5-yl]oxy-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-2,2-difluoropropanamide
CID 126707728
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(2-hydroxyethyl)benzamide
CID 44544409
3-[5-[(1R,2S)-2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide
CID 122485962
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
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide
CID 57432099
N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide
CID 44544500
(2S)-1-[3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 57432087
(2S)-1-[3-[5-[(2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 143897072
(2S)-N-[(1R,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]pyrrolidine-2-carboxamide
CID 58201640

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3S)-1,1-dihydroxythiolan-3-yl]benzamide?
The IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3S)-1,1-dihydroxythiolan-3-yl]benzamide (CID 68577966) is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3S)-1,1-dihydroxythiolan-3-yl]benzamide.
What is the SMILES notation for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3S)-1,1-dihydroxythiolan-3-yl]benzamide?
The canonical SMILES for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3S)-1,1-dihydroxythiolan-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)OCCO2.
What is the InChIKey of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3S)-1,1-dihydroxythiolan-3-yl]benzamide?
The InChIKey is BDSKSMZTYCPJLS-IFCAXNDLSA-N. The full InChI is InChI=1S/C32H34F2N4O7S/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)44-12-11-43-27)45-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-13-46(41,42)18-23/h3-9,14-17,19,23,29,41-42H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23-,29-/m0/s1.
What are the key properties of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3S)-1,1-dihydroxythiolan-3-yl]benzamide?
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3S)-1,1-dihydroxythiolan-3-yl]benzamide has a molecular weight of 656.71 g/mol, XLogP of 5.33, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3S)-1,1-dihydroxythiolan-3-yl]benzamide is sourced from PubChem (CID 68577966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).