methyl 4-[[7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylate

C20H17F3N4O5 — CID 11496112

IUPACmethyl 4-[[7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylate
SMILESCOC(=O)n1ncc2c(NC(=O)NC3CCOc4cc(OC(F)(F)F)ccc43)cccc21
InChIInChI=1S/C20H17F3N4O5/c1-30-19(29)27-16-4-2-3-14(13(16)10-24-27)25-18(28)26-15-7-8-31-17-9-11(5-6-12(15)17)32-20(21,22)23/h2-6,9-10,15H,7-8H2,1H3,(H2,25,26,28)
InChIKeyHPBDDEMLVYTESH-UHFFFAOYSA-N
MW450.37 g/mol
LogP4.19
Rot. Bonds3

About methyl 4-[[7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylate

methyl 4-[[7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylate (PubChem CID 11496112) has the molecular formula C20H17F3N4O5 and a molecular weight of 450.37 g/mol. Its IUPAC name is methyl 4-[[7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylate
PubChem CID11496112
Molecular FormulaC20H17F3N4O5
Molecular Weight450.37 g/mol
Exact Mass450.12
IUPAC Namemethyl 4-[[7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylate
SMILESCOC(=O)n1ncc2c(NC(=O)NC3CCOc4cc(OC(F)(F)F)ccc43)cccc21
InChIInChI=1S/C20H17F3N4O5/c1-30-19(29)27-16-4-2-3-14(13(16)10-24-27)25-18(28)26-15-7-8-31-17-9-11(5-6-12(15)17)32-20(21,22)23/h2-6,9-10,15H,7-8H2,1H3,(H2,25,26,28)
InChIKeyHPBDDEMLVYTESH-UHFFFAOYSA-N
XLogP4.19
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylate?
The IUPAC name of methyl 4-[[7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylate (CID 11496112) is methyl 4-[[7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylate.
What is the SMILES notation for methyl 4-[[7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylate?
The canonical SMILES for methyl 4-[[7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylate is COC(=O)n1ncc2c(NC(=O)NC3CCOc4cc(OC(F)(F)F)ccc43)cccc21.
What is the InChIKey of methyl 4-[[7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylate?
The InChIKey is HPBDDEMLVYTESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O5/c1-30-19(29)27-16-4-2-3-14(13(16)10-24-27)25-18(28)26-15-7-8-31-17-9-11(5-6-12(15)17)32-20(21,22)23/h2-6,9-10,15H,7-8H2,1H3,(H2,25,26,28).
What are the key properties of methyl 4-[[7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylate?
methyl 4-[[7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylate has a molecular weight of 450.37 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylate is sourced from PubChem (CID 11496112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).