methyl 5-cyano-2-[(4-formylpyrazol-1-yl)methyl]benzoate;[7-methyl-5-[5-[1-[3-[1-(trifluoromethyl)cyclopropyl]pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

C37H37F6N9O5 — CID 170756253

IUPACmethyl 5-cyano-2-[(4-formylpyrazol-1-yl)methyl]benzoate;[7-methyl-5-[5-[1-[3-[1-(trifluoromethyl)cyclopropyl]pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCC(c1nc(C2CN(C)CC23CN(C(=O)C2(C(F)(F)F)CC2)C3)no1)n1ccc(C2(C(F)(F)F)CC2)n1.COC(=O)c1cc(C#N)ccc1Cn1cc(C=O)cn1
InChIInChI=1S/C23H26F6N6O2.C14H11N3O3/c1-13(35-8-3-15(31-35)20(4-5-20)22(24,25)26)17-30-16(32-37-17)14-9-33(2)10-19(14)11-34(12-19)18(36)21(6-7-21)23(27,28)29;1-20-14(19)13-4-10(5-15)2-3-12(13)8-17-7-11(9-18)6-16-17/h3,8,13-14H,4-7,9-12H2,1-2H3;2-4,6-7,9H,8H2,1H3
InChIKeyXSTRMUSGFCKGAF-UHFFFAOYSA-N
MW801.75 g/mol
LogP5.07
Rot. Bonds9

About methyl 5-cyano-2-[(4-formylpyrazol-1-yl)methyl]benzoate;[7-methyl-5-[5-[1-[3-[1-(trifluoromethyl)cyclopropyl]pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

methyl 5-cyano-2-[(4-formylpyrazol-1-yl)methyl]benzoate;[7-methyl-5-[5-[1-[3-[1-(trifluoromethyl)cyclopropyl]pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 170756253) has the molecular formula C37H37F6N9O5 and a molecular weight of 801.75 g/mol. Its IUPAC name is methyl 5-cyano-2-[(4-formylpyrazol-1-yl)methyl]benzoate;[7-methyl-5-[5-[1-[3-[1-(trifluoromethyl)cyclopropyl]pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Namemethyl 5-cyano-2-[(4-formylpyrazol-1-yl)methyl]benzoate;[7-methyl-5-[5-[1-[3-[1-(trifluoromethyl)cyclopropyl]pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
PubChem CID170756253
Molecular FormulaC37H37F6N9O5
Molecular Weight801.75 g/mol
Exact Mass801.28
IUPAC Namemethyl 5-cyano-2-[(4-formylpyrazol-1-yl)methyl]benzoate;[7-methyl-5-[5-[1-[3-[1-(trifluoromethyl)cyclopropyl]pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCC(c1nc(C2CN(C)CC23CN(C(=O)C2(C(F)(F)F)CC2)C3)no1)n1ccc(C2(C(F)(F)F)CC2)n1.COC(=O)c1cc(C#N)ccc1Cn1cc(C=O)cn1
InChIInChI=1S/C23H26F6N6O2.C14H11N3O3/c1-13(35-8-3-15(31-35)20(4-5-20)22(24,25)26)17-30-16(32-37-17)14-9-33(2)10-19(14)11-34(12-19)18(36)21(6-7-21)23(27,28)29;1-20-14(19)13-4-10(5-15)2-3-12(13)8-17-7-11(9-18)6-16-17/h3,8,13-14H,4-7,9-12H2,1-2H3;2-4,6-7,9H,8H2,1H3
InChIKeyXSTRMUSGFCKGAF-UHFFFAOYSA-N
XLogP5.07
TPSA165.27 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.75
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 5-cyano-2-[(4-formylpyrazol-1-yl)methyl]benzoate;[7-methyl-5-[5-[1-[3-[1-(trifluoromethyl)cyclopropyl]pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-[(4-formylpyrazol-1-yl)methyl]benzoate;[7-methyl-5-[5-[1-[3-[1-(trifluoromethyl)cyclopropyl]pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The IUPAC name of methyl 5-cyano-2-[(4-formylpyrazol-1-yl)methyl]benzoate;[7-methyl-5-[5-[1-[3-[1-(trifluoromethyl)cyclopropyl]pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (CID 170756253) is methyl 5-cyano-2-[(4-formylpyrazol-1-yl)methyl]benzoate;[7-methyl-5-[5-[1-[3-[1-(trifluoromethyl)cyclopropyl]pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for methyl 5-cyano-2-[(4-formylpyrazol-1-yl)methyl]benzoate;[7-methyl-5-[5-[1-[3-[1-(trifluoromethyl)cyclopropyl]pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The canonical SMILES for methyl 5-cyano-2-[(4-formylpyrazol-1-yl)methyl]benzoate;[7-methyl-5-[5-[1-[3-[1-(trifluoromethyl)cyclopropyl]pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is CC(c1nc(C2CN(C)CC23CN(C(=O)C2(C(F)(F)F)CC2)C3)no1)n1ccc(C2(C(F)(F)F)CC2)n1.COC(=O)c1cc(C#N)ccc1Cn1cc(C=O)cn1.
What is the InChIKey of methyl 5-cyano-2-[(4-formylpyrazol-1-yl)methyl]benzoate;[7-methyl-5-[5-[1-[3-[1-(trifluoromethyl)cyclopropyl]pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The InChIKey is XSTRMUSGFCKGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6N6O2.C14H11N3O3/c1-13(35-8-3-15(31-35)20(4-5-20)22(24,25)26)17-30-16(32-37-17)14-9-33(2)10-19(14)11-34(12-19)18(36)21(6-7-21)23(27,28)29;1-20-14(19)13-4-10(5-15)2-3-12(13)8-17-7-11(9-18)6-16-17/h3,8,13-14H,4-7,9-12H2,1-2H3;2-4,6-7,9H,8H2,1H3.
What are the key properties of methyl 5-cyano-2-[(4-formylpyrazol-1-yl)methyl]benzoate;[7-methyl-5-[5-[1-[3-[1-(trifluoromethyl)cyclopropyl]pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
methyl 5-cyano-2-[(4-formylpyrazol-1-yl)methyl]benzoate;[7-methyl-5-[5-[1-[3-[1-(trifluoromethyl)cyclopropyl]pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 801.75 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-[(4-formylpyrazol-1-yl)methyl]benzoate;[7-methyl-5-[5-[1-[3-[1-(trifluoromethyl)cyclopropyl]pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2,7-diazaspiro[3.4]octan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 170756253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).