methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate

C29H28F3N3O3 — CID 155390671

IUPACmethyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2nn(C(C)C)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C29H28F3N3O3/c1-17(2)35-24-7-5-6-22(16-19-8-14-23(15-9-19)29(30,31)32)25(24)26(34-35)27(36)33-18(3)20-10-12-21(13-11-20)28(37)38-4/h5-15,17-18H,16H2,1-4H3,(H,33,36)/t18-/m0/s1
InChIKeyMVGVJWUYBHWMDJ-SFHVURJKSA-N
MW523.56 g/mol
LogP6.50
Rot. Bonds7

About methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate (PubChem CID 155390671) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
PubChem CID155390671
Molecular FormulaC29H28F3N3O3
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC Namemethyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2nn(C(C)C)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C29H28F3N3O3/c1-17(2)35-24-7-5-6-22(16-19-8-14-23(15-9-19)29(30,31)32)25(24)26(34-35)27(36)33-18(3)20-10-12-21(13-11-20)28(37)38-4/h5-15,17-18H,16H2,1-4H3,(H,33,36)/t18-/m0/s1
InChIKeyMVGVJWUYBHWMDJ-SFHVURJKSA-N
XLogP6.50
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate (CID 155390671) is methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2nn(C(C)C)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is MVGVJWUYBHWMDJ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-17(2)35-24-7-5-6-22(16-19-8-14-23(15-9-19)29(30,31)32)25(24)26(34-35)27(36)33-18(3)20-10-12-21(13-11-20)28(37)38-4/h5-15,17-18H,16H2,1-4H3,(H,33,36)/t18-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 523.56 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 155390671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).