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

C25H18F6N4O3 — CID 46235175

IUPACethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)ccc12
InChIInChI=1S/C25H18F6N4O3/c1-2-38-22(36)21-19-8-5-14(9-20(19)34-35-21)13-3-6-17(7-4-13)32-23(37)33-18-11-15(24(26,27)28)10-16(12-18)25(29,30)31/h3-12H,2H2,1H3,(H,34,35)(H2,32,33,37)
InChIKeyAAIHTFYOYVGRRY-UHFFFAOYSA-N
MW536.43 g/mol
LogP7.09
Rot. Bonds5

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

ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate (PubChem CID 46235175) has the molecular formula C25H18F6N4O3 and a molecular weight of 536.43 g/mol. Its IUPAC name is ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate
PubChem CID46235175
Molecular FormulaC25H18F6N4O3
Molecular Weight536.43 g/mol
Exact Mass536.13
IUPAC Nameethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)ccc12
InChIInChI=1S/C25H18F6N4O3/c1-2-38-22(36)21-19-8-5-14(9-20(19)34-35-21)13-3-6-17(7-4-13)32-23(37)33-18-11-15(24(26,27)28)10-16(12-18)25(29,30)31/h3-12H,2H2,1H3,(H,34,35)(H2,32,33,37)
InChIKeyAAIHTFYOYVGRRY-UHFFFAOYSA-N
XLogP7.09
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate (CID 46235175) is ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)ccc12.
What is the InChIKey of ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The InChIKey is AAIHTFYOYVGRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N4O3/c1-2-38-22(36)21-19-8-5-14(9-20(19)34-35-21)13-3-6-17(7-4-13)32-23(37)33-18-11-15(24(26,27)28)10-16(12-18)25(29,30)31/h3-12H,2H2,1H3,(H,34,35)(H2,32,33,37).
What are the key properties of ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate has a molecular weight of 536.43 g/mol, XLogP of 7.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 46235175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).