4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid

C17H13F3N4O2 — CID 29096469

IUPAC4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)12-5-9(7-1-2-7)13-14(22-12)23-24-11(16(25)26)6-10(8-3-4-8)21-15(13)24/h5-8H,1-4H2,(H,25,26)
InChIKeyNSLJVDCSMAETER-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.75
Rot. Bonds3

About 4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid

4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (PubChem CID 29096469) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid.

Molecular Properties

Compound Name4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
PubChem CID29096469
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)12-5-9(7-1-2-7)13-14(22-12)23-24-11(16(25)26)6-10(8-3-4-8)21-15(13)24/h5-8H,1-4H2,(H,25,26)
InChIKeyNSLJVDCSMAETER-UHFFFAOYSA-N
XLogP3.75
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid with MolForge

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Related Compounds

methyl 13-cyclopropyl-4-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 19916270
methyl 13-cyclopropyl-4-(2-fluorophenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 19916172
4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
CID 19916287
5-cyclopropyl-3-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 97182124
5-cyclopropylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 63823374
2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate
CID 162153894
methyl 5-chloro-4-cyclopropyl-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 29091568
methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 29096465
5-cyclopropyl-2-methoxy-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 83102585
3-(4-chlorophenyl)-5-cyclopropylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 44822341
5-cyclopropyl-2-ethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 104816759
2-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 82078907

Frequently Asked Questions

What is the IUPAC name of 4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The IUPAC name of 4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (CID 29096469) is 4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid.
What is the SMILES notation for 4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The canonical SMILES for 4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid is O=C(O)c1cc(C2CC2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12.
What is the InChIKey of 4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The InChIKey is NSLJVDCSMAETER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c18-17(19,20)12-5-9(7-1-2-7)13-14(22-12)23-24-11(16(25)26)6-10(8-3-4-8)21-15(13)24/h5-8H,1-4H2,(H,25,26).
What are the key properties of 4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid has a molecular weight of 362.31 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid is sourced from PubChem (CID 29096469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).