12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one

C29H34F3N7O4S — CID 139399785

IUPAC12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one
SMILESCC1(C)CC2CCCNc3ccc(cn3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C29H34F3N7O4S/c1-27(2)16-19-4-3-13-33-22-7-5-20(17-34-22)44(41,42)37-26(40)21-6-8-23(35-25(21)38(27)18-19)39-14-9-24(36-39)43-15-12-28(10-11-28)29(30,31)32/h5-9,14,17,19H,3-4,10-13,15-16,18H2,1-2H3,(H,33,34)(H,37,40)
InChIKeyDPBXHOVKWOVJRD-UHFFFAOYSA-N
MW633.70 g/mol
LogP4.70
Rot. Bonds5

About 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one

12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one (PubChem CID 139399785) has the molecular formula C29H34F3N7O4S and a molecular weight of 633.70 g/mol. Its IUPAC name is 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one.

Molecular Properties

Compound Name12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one
PubChem CID139399785
Molecular FormulaC29H34F3N7O4S
Molecular Weight633.70 g/mol
Exact Mass633.23
IUPAC Name12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one
SMILESCC1(C)CC2CCCNc3ccc(cn3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C29H34F3N7O4S/c1-27(2)16-19-4-3-13-33-22-7-5-20(17-34-22)44(41,42)37-26(40)21-6-8-23(35-25(21)38(27)18-19)39-14-9-24(36-39)43-15-12-28(10-11-28)29(30,31)32/h5-9,14,17,19H,3-4,10-13,15-16,18H2,1-2H3,(H,33,34)(H,37,40)
InChIKeyDPBXHOVKWOVJRD-UHFFFAOYSA-N
XLogP4.70
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.70
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one?
The IUPAC name of 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one (CID 139399785) is 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one.
What is the SMILES notation for 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one?
The canonical SMILES for 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one is CC1(C)CC2CCCNc3ccc(cn3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one?
The InChIKey is DPBXHOVKWOVJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O4S/c1-27(2)16-19-4-3-13-33-22-7-5-20(17-34-22)44(41,42)37-26(40)21-6-8-23(35-25(21)38(27)18-19)39-14-9-24(36-39)43-15-12-28(10-11-28)29(30,31)32/h5-9,14,17,19H,3-4,10-13,15-16,18H2,1-2H3,(H,33,34)(H,37,40).
What are the key properties of 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one?
12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one has a molecular weight of 633.70 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one is sourced from PubChem (CID 139399785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).