benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate

C28H29F3N4O3 — CID 69032520

IUPACbenzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
SMILESCCNCC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(C(=O)OCc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C28H29F3N4O3/c1-3-32-17-27(37,28(29,30)31)18-33-24-13-19(2)14-25-23(24)15-34-35(25)22-11-9-21(10-12-22)26(36)38-16-20-7-5-4-6-8-20/h4-15,32-33,37H,3,16-18H2,1-2H3
InChIKeyANHHDGPXHOWPCJ-UHFFFAOYSA-N
MW526.56 g/mol
LogP5.01
Rot. Bonds10

About benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate

benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate (PubChem CID 69032520) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
PubChem CID69032520
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Namebenzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
SMILESCCNCC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(C(=O)OCc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C28H29F3N4O3/c1-3-32-17-27(37,28(29,30)31)18-33-24-13-19(2)14-25-23(24)15-34-35(25)22-11-9-21(10-12-22)26(36)38-16-20-7-5-4-6-8-20/h4-15,32-33,37H,3,16-18H2,1-2H3
InChIKeyANHHDGPXHOWPCJ-UHFFFAOYSA-N
XLogP5.01
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate with MolForge

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Related Compounds

benzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
CID 71019792
benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
CID 143791709
1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol
CID 59324165
N-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide
CID 69097988
2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
CID 87617756
1-fluoro-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]-3-(propylamino)propan-2-ol
CID 69028239
N-(2-amino-2-oxoethyl)-3-[6-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[(N-propan-2-ylanilino)methyl]propyl]amino]indazol-1-yl]benzamide
CID 162586520
3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[2-methylpropanoyl(propan-2-yl)amino]methyl]propyl]amino]indazol-1-yl]benzoic acid
CID 68863337
(2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol
CID 66648438
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
benzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol
CID 161329468
N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
CID 25008482

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate?
The IUPAC name of benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate (CID 69032520) is benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate.
What is the SMILES notation for benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate?
The canonical SMILES for benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate is CCNCC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(C(=O)OCc2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate?
The InChIKey is ANHHDGPXHOWPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-3-32-17-27(37,28(29,30)31)18-33-24-13-19(2)14-25-23(24)15-34-35(25)22-11-9-21(10-12-22)26(36)38-16-20-7-5-4-6-8-20/h4-15,32-33,37H,3,16-18H2,1-2H3.
What are the key properties of benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate?
benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate has a molecular weight of 526.56 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate is sourced from PubChem (CID 69032520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).