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

C33H36F2N4O5 — CID 126707728

IUPACN-[(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
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(O)NC3CCCC3)c2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C33H36F2N4O5/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/h5-6,9-13,16-20,24,30-31,38,40H,3-4,7-8,14-15H2,1-2H3,(H,37,41)/t20-,30-,31?/m0/s1
InChIKeyNLKHIZLMNJWURC-UGWDHLALSA-N
MW606.67 g/mol
LogP5.60
Rot. Bonds10

About 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

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 (PubChem CID 126707728) has the molecular formula C33H36F2N4O5 and a molecular weight of 606.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID126707728
Molecular FormulaC33H36F2N4O5
Molecular Weight606.67 g/mol
Exact Mass606.27
IUPAC NameN-[(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
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(O)NC3CCCC3)c2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C33H36F2N4O5/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/h5-6,9-13,16-20,24,30-31,38,40H,3-4,7-8,14-15H2,1-2H3,(H,37,41)/t20-,30-,31?/m0/s1
InChIKeyNLKHIZLMNJWURC-UGWDHLALSA-N
XLogP5.60
TPSA106.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
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
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
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-[(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
(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
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
(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
N-(2-amino-2-oxoethyl)-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-methylbenzamide
CID 44544812
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]-N-(2-hydroxyethyl)benzamide
CID 44544409

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(O)NC3CCCC3)c2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 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?
The InChIKey is NLKHIZLMNJWURC-UGWDHLALSA-N. The full InChI is InChI=1S/C33H36F2N4O5/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/h5-6,9-13,16-20,24,30-31,38,40H,3-4,7-8,14-15H2,1-2H3,(H,37,41)/t20-,30-,31?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 606.67 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126707728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).