1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone

C32H31F3N4O3 — CID 133067123

IUPAC1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCC2)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1
InChIInChI=1S/C32H31F3N4O3/c33-32(34,35)31-27-7-2-8-28(27)39(37-31)21-30(40)38-12-13-41-14-15-42-29-10-9-24(25-6-3-11-36-19-25)18-26(29)17-22-4-1-5-23(16-22)20-38/h1,3-6,9-11,16,18-19H,2,7-8,12-15,17,20-21H2
InChIKeyHTDMYGLTVKVXRS-UHFFFAOYSA-N
MW576.62 g/mol
LogP5.48
Rot. Bonds3

About 1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone

1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone (PubChem CID 133067123) has the molecular formula C32H31F3N4O3 and a molecular weight of 576.62 g/mol. Its IUPAC name is 1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
PubChem CID133067123
Molecular FormulaC32H31F3N4O3
Molecular Weight576.62 g/mol
Exact Mass576.23
IUPAC Name1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCC2)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1
InChIInChI=1S/C32H31F3N4O3/c33-32(34,35)31-27-7-2-8-28(27)39(37-31)21-30(40)38-12-13-41-14-15-42-29-10-9-24(25-6-3-11-36-19-25)18-26(29)17-22-4-1-5-23(16-22)20-38/h1,3-6,9-11,16,18-19H,2,7-8,12-15,17,20-21H2
InChIKeyHTDMYGLTVKVXRS-UHFFFAOYSA-N
XLogP5.48
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?
The IUPAC name of 1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone (CID 133067123) is 1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone is O=C(Cn1nc(C(F)(F)F)c2c1CCC2)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1.
What is the InChIKey of 1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?
The InChIKey is HTDMYGLTVKVXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O3/c33-32(34,35)31-27-7-2-8-28(27)39(37-31)21-30(40)38-12-13-41-14-15-42-29-10-9-24(25-6-3-11-36-19-25)18-26(29)17-22-4-1-5-23(16-22)20-38/h1,3-6,9-11,16,18-19H,2,7-8,12-15,17,20-21H2.
What are the key properties of 1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?
1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone has a molecular weight of 576.62 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone is sourced from PubChem (CID 133067123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).