15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C26H27F3N8O2 — CID 162570660

IUPAC15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESCN(C)CCn1cc(-c2cc3c(cc2C(F)(F)F)OCCCCn2cnnc2-c2cccc(n2)NC3=O)cn1
InChIInChI=1S/C26H27F3N8O2/c1-35(2)9-10-37-15-17(14-31-37)18-12-19-22(13-20(18)26(27,28)29)39-11-4-3-8-36-16-30-34-24(36)21-6-5-7-23(32-21)33-25(19)38/h5-7,12-16H,3-4,8-11H2,1-2H3,(H,32,33,38)
InChIKeyZEZGOWAMDKKCSB-UHFFFAOYSA-N
MW540.55 g/mol
LogP4.21
Rot. Bonds4

About 15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 162570660) has the molecular formula C26H27F3N8O2 and a molecular weight of 540.55 g/mol. Its IUPAC name is 15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

Compound Name15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
PubChem CID162570660
Molecular FormulaC26H27F3N8O2
Molecular Weight540.55 g/mol
Exact Mass540.22
IUPAC Name15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESCN(C)CCn1cc(-c2cc3c(cc2C(F)(F)F)OCCCCn2cnnc2-c2cccc(n2)NC3=O)cn1
InChIInChI=1S/C26H27F3N8O2/c1-35(2)9-10-37-15-17(14-31-37)18-12-19-22(13-20(18)26(27,28)29)39-11-4-3-8-36-16-30-34-24(36)21-6-5-7-23(32-21)33-25(19)38/h5-7,12-16H,3-4,8-11H2,1-2H3,(H,32,33,38)
InChIKeyZEZGOWAMDKKCSB-UHFFFAOYSA-N
XLogP4.21
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The IUPAC name of 15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 162570660) is 15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.
What is the SMILES notation for 15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The canonical SMILES for 15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is CN(C)CCn1cc(-c2cc3c(cc2C(F)(F)F)OCCCCn2cnnc2-c2cccc(n2)NC3=O)cn1.
What is the InChIKey of 15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The InChIKey is ZEZGOWAMDKKCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O2/c1-35(2)9-10-37-15-17(14-31-37)18-12-19-22(13-20(18)26(27,28)29)39-11-4-3-8-36-16-30-34-24(36)21-6-5-7-23(32-21)33-25(19)38/h5-7,12-16H,3-4,8-11H2,1-2H3,(H,32,33,38).
What are the key properties of 15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 540.55 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-(trifluoromethyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 162570660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).