21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one

C28H34F3N7O4S — CID 139400060

IUPAC21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one
SMILESCC1(C)CC2CCCCn3cc(cn3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C28H34F3N7O4S/c1-26(2)15-19-5-3-4-12-36-18-20(16-32-36)43(40,41)35-25(39)21-6-7-22(33-24(21)37(26)17-19)38-13-8-23(34-38)42-14-11-27(9-10-27)28(29,30)31/h6-8,13,16,18-19H,3-5,9-12,14-15,17H2,1-2H3,(H,35,39)
InChIKeyCRBHWVAKYZMMTH-UHFFFAOYSA-N
MW621.69 g/mol
LogP4.48
Rot. Bonds5

About 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one

21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one (PubChem CID 139400060) has the molecular formula C28H34F3N7O4S and a molecular weight of 621.69 g/mol. Its IUPAC name is 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one.

Molecular Properties

Compound Name21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one
PubChem CID139400060
Molecular FormulaC28H34F3N7O4S
Molecular Weight621.69 g/mol
Exact Mass621.23
IUPAC Name21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one
SMILESCC1(C)CC2CCCCn3cc(cn3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C28H34F3N7O4S/c1-26(2)15-19-5-3-4-12-36-18-20(16-32-36)43(40,41)35-25(39)21-6-7-22(33-24(21)37(26)17-19)38-13-8-23(34-38)42-14-11-27(9-10-27)28(29,30)31/h6-8,13,16,18-19H,3-5,9-12,14-15,17H2,1-2H3,(H,35,39)
InChIKeyCRBHWVAKYZMMTH-UHFFFAOYSA-N
XLogP4.48
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.69
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-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]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?
The IUPAC name of 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one (CID 139400060) is 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-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]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?
The canonical SMILES for 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one is CC1(C)CC2CCCCn3cc(cn3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?
The InChIKey is CRBHWVAKYZMMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O4S/c1-26(2)15-19-5-3-4-12-36-18-20(16-32-36)43(40,41)35-25(39)21-6-7-22(33-24(21)37(26)17-19)38-13-8-23(34-38)42-14-11-27(9-10-27)28(29,30)31/h6-8,13,16,18-19H,3-5,9-12,14-15,17H2,1-2H3,(H,35,39).
What are the key properties of 21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?
21,21-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one has a molecular weight of 621.69 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one is sourced from PubChem (CID 139400060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).