methyl 4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylate

C20H17F3N4O3 — CID 11316051

IUPACmethyl 4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylate
SMILESCOC(=O)n1ncc2c(NC(=O)NC3CCc4cc(C(F)(F)F)ccc43)cccc21
InChIInChI=1S/C20H17F3N4O3/c1-30-19(29)27-17-4-2-3-15(14(17)10-24-27)25-18(28)26-16-8-5-11-9-12(20(21,22)23)6-7-13(11)16/h2-4,6-7,9-10,16H,5,8H2,1H3,(H2,25,26,28)
InChIKeyFMQJAOGMNNKCBV-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.48
Rot. Bonds2

About methyl 4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylate

methyl 4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylate (PubChem CID 11316051) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is methyl 4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylate
PubChem CID11316051
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Namemethyl 4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylate
SMILESCOC(=O)n1ncc2c(NC(=O)NC3CCc4cc(C(F)(F)F)ccc43)cccc21
InChIInChI=1S/C20H17F3N4O3/c1-30-19(29)27-17-4-2-3-15(14(17)10-24-27)25-18(28)26-16-8-5-11-9-12(20(21,22)23)6-7-13(11)16/h2-4,6-7,9-10,16H,5,8H2,1H3,(H2,25,26,28)
InChIKeyFMQJAOGMNNKCBV-UHFFFAOYSA-N
XLogP4.48
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylate?
The IUPAC name of methyl 4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylate (CID 11316051) is methyl 4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylate.
What is the SMILES notation for methyl 4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylate?
The canonical SMILES for methyl 4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylate is COC(=O)n1ncc2c(NC(=O)NC3CCc4cc(C(F)(F)F)ccc43)cccc21.
What is the InChIKey of methyl 4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylate?
The InChIKey is FMQJAOGMNNKCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-30-19(29)27-17-4-2-3-15(14(17)10-24-27)25-18(28)26-16-8-5-11-9-12(20(21,22)23)6-7-13(11)16/h2-4,6-7,9-10,16H,5,8H2,1H3,(H2,25,26,28).
What are the key properties of methyl 4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylate?
methyl 4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylate has a molecular weight of 418.38 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylate is sourced from PubChem (CID 11316051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).