2-bicyclo[2.2.1]hept-5-enylmethylidene-formyl-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium

C31H36F3N6O5+ — CID 123944518

IUPAC2-bicyclo[2.2.1]hept-5-enylmethylidene-formyl-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium
SMILESO=C/[N+](=C/C1CC2C=CC1C2)CCOCCOCCOCCn1cc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cn1
InChIInChI=1S/C31H36F3N6O5/c32-31(33,34)45-28-5-3-27(4-6-28)38-30-17-29(35-21-36-30)26-18-37-40(20-26)8-10-43-12-14-44-13-11-42-9-7-39(22-41)19-25-16-23-1-2-24(25)15-23/h1-6,17-25H,7-16H2,(H,35,36,38)/q+1/b39-19+
InChIKeyHCBPTUQQJRLSNC-NNRJCLOKSA-N
MW629.66 g/mol
LogP4.48
Rot. Bonds18

About 2-bicyclo[2.2.1]hept-5-enylmethylidene-formyl-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium

2-bicyclo[2.2.1]hept-5-enylmethylidene-formyl-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium (PubChem CID 123944518) has the molecular formula C31H36F3N6O5+ and a molecular weight of 629.66 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethylidene-formyl-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethylidene-formyl-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium
PubChem CID123944518
Molecular FormulaC31H36F3N6O5+
Molecular Weight629.66 g/mol
Exact Mass629.27
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethylidene-formyl-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium
SMILESO=C/[N+](=C/C1CC2C=CC1C2)CCOCCOCCOCCn1cc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cn1
InChIInChI=1S/C31H36F3N6O5/c32-31(33,34)45-28-5-3-27(4-6-28)38-30-17-29(35-21-36-30)26-18-37-40(20-26)8-10-43-12-14-44-13-11-42-9-7-39(22-41)19-25-16-23-1-2-24(25)15-23/h1-6,17-25H,7-16H2,(H,35,36,38)/q+1/b39-19+
InChIKeyHCBPTUQQJRLSNC-NNRJCLOKSA-N
XLogP4.48
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.66
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethylidene-formyl-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethylidene-formyl-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium (CID 123944518) is 2-bicyclo[2.2.1]hept-5-enylmethylidene-formyl-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethylidene-formyl-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethylidene-formyl-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium is O=C/[N+](=C/C1CC2C=CC1C2)CCOCCOCCOCCn1cc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cn1.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethylidene-formyl-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium?
The InChIKey is HCBPTUQQJRLSNC-NNRJCLOKSA-N. The full InChI is InChI=1S/C31H36F3N6O5/c32-31(33,34)45-28-5-3-27(4-6-28)38-30-17-29(35-21-36-30)26-18-37-40(20-26)8-10-43-12-14-44-13-11-42-9-7-39(22-41)19-25-16-23-1-2-24(25)15-23/h1-6,17-25H,7-16H2,(H,35,36,38)/q+1/b39-19+.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethylidene-formyl-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium?
2-bicyclo[2.2.1]hept-5-enylmethylidene-formyl-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium has a molecular weight of 629.66 g/mol, XLogP of 4.48, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethylidene-formyl-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]azanium is sourced from PubChem (CID 123944518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).