21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one

C26H30F3N7O5S — CID 139400111

IUPAC21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one
SMILESCC1(C)CC2CN1c1nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc1C(=O)NS(=O)(=O)c1ccnn1CCO2
InChIInChI=1S/C26H30F3N7O5S/c1-24(2)15-17-16-34(24)22-18(23(37)33-42(38,39)21-5-10-30-36(21)12-14-40-17)3-4-19(31-22)35-11-6-20(32-35)41-13-9-25(7-8-25)26(27,28)29/h3-6,10-11,17H,7-9,12-16H2,1-2H3,(H,33,37)
InChIKeyRBHHIPIDTLYWDQ-UHFFFAOYSA-N
MW609.63 g/mol
LogP3.08
Rot. Bonds5

About 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one

21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one (PubChem CID 139400111) has the molecular formula C26H30F3N7O5S and a molecular weight of 609.63 g/mol. Its IUPAC name is 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one.

Molecular Properties

Compound Name21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one
PubChem CID139400111
Molecular FormulaC26H30F3N7O5S
Molecular Weight609.63 g/mol
Exact Mass609.20
IUPAC Name21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one
SMILESCC1(C)CC2CN1c1nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc1C(=O)NS(=O)(=O)c1ccnn1CCO2
InChIInChI=1S/C26H30F3N7O5S/c1-24(2)15-17-16-34(24)22-18(23(37)33-42(38,39)21-5-10-30-36(21)12-14-40-17)3-4-19(31-22)35-11-6-20(32-35)41-13-9-25(7-8-25)26(27,28)29/h3-6,10-11,17H,7-9,12-16H2,1-2H3,(H,33,37)
InChIKeyRBHHIPIDTLYWDQ-UHFFFAOYSA-N
XLogP3.08
TPSA133.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one?
The IUPAC name of 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one (CID 139400111) is 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one.
What is the SMILES notation for 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one?
The canonical SMILES for 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one is CC1(C)CC2CN1c1nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc1C(=O)NS(=O)(=O)c1ccnn1CCO2.
What is the InChIKey of 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one?
The InChIKey is RBHHIPIDTLYWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O5S/c1-24(2)15-17-16-34(24)22-18(23(37)33-42(38,39)21-5-10-30-36(21)12-14-40-17)3-4-19(31-22)35-11-6-20(32-35)41-13-9-25(7-8-25)26(27,28)29/h3-6,10-11,17H,7-9,12-16H2,1-2H3,(H,33,37).
What are the key properties of 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one?
21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one has a molecular weight of 609.63 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-10λ6-thia-1,3,9,14,15-pentazatetracyclo[17.2.1.02,7.011,15]docosa-2(7),3,5,11,13-pentaen-8-one is sourced from PubChem (CID 139400111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).