ethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate

C26H23F3N4O3 — CID 67679689

IUPACethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3cc(NC(=O)Nc4ccc(C)c(C(F)(F)F)c4)ccc3C)ccc12
InChIInChI=1S/C26H23F3N4O3/c1-4-36-24(34)23-19-10-7-16(11-22(19)32-33-23)20-12-17(8-5-14(20)2)30-25(35)31-18-9-6-15(3)21(13-18)26(27,28)29/h5-13H,4H2,1-3H3,(H,32,33)(H2,30,31,35)
InChIKeyMWLYZJPVXNHGLD-UHFFFAOYSA-N
MW496.49 g/mol
LogP6.69
Rot. Bonds5

About ethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate

ethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate (PubChem CID 67679689) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is ethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate
PubChem CID67679689
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC Nameethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3cc(NC(=O)Nc4ccc(C)c(C(F)(F)F)c4)ccc3C)ccc12
InChIInChI=1S/C26H23F3N4O3/c1-4-36-24(34)23-19-10-7-16(11-22(19)32-33-23)20-12-17(8-5-14(20)2)30-25(35)31-18-9-6-15(3)21(13-18)26(27,28)29/h5-13H,4H2,1-3H3,(H,32,33)(H2,30,31,35)
InChIKeyMWLYZJPVXNHGLD-UHFFFAOYSA-N
XLogP6.69
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The IUPAC name of ethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate (CID 67679689) is ethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2cc(-c3cc(NC(=O)Nc4ccc(C)c(C(F)(F)F)c4)ccc3C)ccc12.
What is the InChIKey of ethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The InChIKey is MWLYZJPVXNHGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-4-36-24(34)23-19-10-7-16(11-22(19)32-33-23)20-12-17(8-5-14(20)2)30-25(35)31-18-9-6-15(3)21(13-18)26(27,28)29/h5-13H,4H2,1-3H3,(H,32,33)(H2,30,31,35).
What are the key properties of ethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
ethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate has a molecular weight of 496.49 g/mol, XLogP of 6.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 67679689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).