ethyl 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate

C28H22F3N5O3 — CID 46235171

IUPACethyl 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)cc3)ccc12
InChIInChI=1S/C28H22F3N5O3/c1-3-39-27(38)25-23-9-6-18(12-24(23)34-35-25)17-4-7-21(8-5-17)33-26(37)19-10-20(28(29,30)31)13-22(11-19)36-14-16(2)32-15-36/h4-15H,3H2,1-2H3,(H,33,37)(H,34,35)
InChIKeyHMFCPYHVZCEBTL-UHFFFAOYSA-N
MW533.51 g/mol
LogP6.17
Rot. Bonds6

About ethyl 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate

ethyl 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate (PubChem CID 46235171) has the molecular formula C28H22F3N5O3 and a molecular weight of 533.51 g/mol. Its IUPAC name is ethyl 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
PubChem CID46235171
Molecular FormulaC28H22F3N5O3
Molecular Weight533.51 g/mol
Exact Mass533.17
IUPAC Nameethyl 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)cc3)ccc12
InChIInChI=1S/C28H22F3N5O3/c1-3-39-27(38)25-23-9-6-18(12-24(23)34-35-25)17-4-7-21(8-5-17)33-26(37)19-10-20(28(29,30)31)13-22(11-19)36-14-16(2)32-15-36/h4-15H,3H2,1-2H3,(H,33,37)(H,34,35)
InChIKeyHMFCPYHVZCEBTL-UHFFFAOYSA-N
XLogP6.17
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate (CID 46235171) is ethyl 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)cc3)ccc12.
What is the InChIKey of ethyl 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The InChIKey is HMFCPYHVZCEBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O3/c1-3-39-27(38)25-23-9-6-18(12-24(23)34-35-25)17-4-7-21(8-5-17)33-26(37)19-10-20(28(29,30)31)13-22(11-19)36-14-16(2)32-15-36/h4-15H,3H2,1-2H3,(H,33,37)(H,34,35).
What are the key properties of ethyl 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
ethyl 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate has a molecular weight of 533.51 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 46235171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).