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

C32H37F3N4O3 — CID 71019792

IUPACbenzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
SMILESCc1cc(NCC(O)(CN(C(C)C)C(C)C)C(F)(F)F)c2cnn(-c3cccc(C(=O)OCc4ccccc4)c3)c2c1
InChIInChI=1S/C32H37F3N4O3/c1-21(2)38(22(3)4)20-31(41,32(33,34)35)19-36-28-14-23(5)15-29-27(28)17-37-39(29)26-13-9-12-25(16-26)30(40)42-18-24-10-7-6-8-11-24/h6-17,21-22,36,41H,18-20H2,1-5H3
InChIKeyUHCJBWIPVJURHR-UHFFFAOYSA-N
MW582.67 g/mol
LogP6.52
Rot. Bonds11

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

benzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate (PubChem CID 71019792) has the molecular formula C32H37F3N4O3 and a molecular weight of 582.67 g/mol. Its IUPAC name is benzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate.

Molecular Properties

Compound Namebenzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
PubChem CID71019792
Molecular FormulaC32H37F3N4O3
Molecular Weight582.67 g/mol
Exact Mass582.28
IUPAC Namebenzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
SMILESCc1cc(NCC(O)(CN(C(C)C)C(C)C)C(F)(F)F)c2cnn(-c3cccc(C(=O)OCc4ccccc4)c3)c2c1
InChIInChI=1S/C32H37F3N4O3/c1-21(2)38(22(3)4)20-31(41,32(33,34)35)19-36-28-14-23(5)15-29-27(28)17-37-39(29)26-13-9-12-25(16-26)30(40)42-18-24-10-7-6-8-11-24/h6-17,21-22,36,41H,18-20H2,1-5H3
InChIKeyUHCJBWIPVJURHR-UHFFFAOYSA-N
XLogP6.52
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
CID 69032520
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
CID 24782160
N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
CID 25009001
N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
CID 25008482
2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
CID 87617756
(2R)-1-[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 90708137
N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]-N-methylbenzamide
CID 53323672
benzyl benzoate;ethyl 2-hydroxypropanoate;1,1,1-trichloro-2-methylpropan-2-ol
CID 161329468
3-(4-ethyl-6-methylindazol-1-yl)benzoic acid;N-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine
CID 143816577
N-[(2S)-1-[[1-(3-fluorophenyl)-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 53321913
benzyl 3-tert-butylbenzoate
CID 59132221

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate?
The IUPAC name of benzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate (CID 71019792) is benzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate.
What is the SMILES notation for benzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate?
The canonical SMILES for benzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate is Cc1cc(NCC(O)(CN(C(C)C)C(C)C)C(F)(F)F)c2cnn(-c3cccc(C(=O)OCc4ccccc4)c3)c2c1.
What is the InChIKey of benzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate?
The InChIKey is UHCJBWIPVJURHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O3/c1-21(2)38(22(3)4)20-31(41,32(33,34)35)19-36-28-14-23(5)15-29-27(28)17-37-39(29)26-13-9-12-25(16-26)30(40)42-18-24-10-7-6-8-11-24/h6-17,21-22,36,41H,18-20H2,1-5H3.
What are the key properties of benzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate?
benzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate has a molecular weight of 582.67 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate is sourced from PubChem (CID 71019792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).