12,12,19-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one

C31H38F3N7O4S — CID 139399819

IUPAC12,12,19-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one
SMILESCN1CCCCC2CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS(=O)(=O)c3ccc1nc3)C(C)(C)C2
InChIInChI=1S/C31H38F3N7O4S/c1-29(2)18-21-6-4-5-15-39(3)24-9-7-22(19-35-24)46(43,44)38-28(42)23-8-10-25(36-27(23)40(29)20-21)41-16-11-26(37-41)45-17-14-30(12-13-30)31(32,33)34/h7-11,16,19,21H,4-6,12-15,17-18,20H2,1-3H3,(H,38,42)
InChIKeyVKCHXLDFENQXPP-UHFFFAOYSA-N
MW661.75 g/mol
LogP5.12
Rot. Bonds5

About 12,12,19-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one

12,12,19-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one (PubChem CID 139399819) has the molecular formula C31H38F3N7O4S and a molecular weight of 661.75 g/mol. Its IUPAC name is 12,12,19-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one.

Molecular Properties

Compound Name12,12,19-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one
PubChem CID139399819
Molecular FormulaC31H38F3N7O4S
Molecular Weight661.75 g/mol
Exact Mass661.27
IUPAC Name12,12,19-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one
SMILESCN1CCCCC2CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS(=O)(=O)c3ccc1nc3)C(C)(C)C2
InChIInChI=1S/C31H38F3N7O4S/c1-29(2)18-21-6-4-5-15-39(3)24-9-7-22(19-35-24)46(43,44)38-28(42)23-8-10-25(36-27(23)40(29)20-21)41-16-11-26(37-41)45-17-14-30(12-13-30)31(32,33)34/h7-11,16,19,21H,4-6,12-15,17-18,20H2,1-3H3,(H,38,42)
InChIKeyVKCHXLDFENQXPP-UHFFFAOYSA-N
XLogP5.12
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.75
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 12,12,19-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12,12,19-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?
The IUPAC name of 12,12,19-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one (CID 139399819) is 12,12,19-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one.
What is the SMILES notation for 12,12,19-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?
The canonical SMILES for 12,12,19-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one is CN1CCCCC2CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS(=O)(=O)c3ccc1nc3)C(C)(C)C2.
What is the InChIKey of 12,12,19-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?
The InChIKey is VKCHXLDFENQXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O4S/c1-29(2)18-21-6-4-5-15-39(3)24-9-7-22(19-35-24)46(43,44)38-28(42)23-8-10-25(36-27(23)40(29)20-21)41-16-11-26(37-41)45-17-14-30(12-13-30)31(32,33)34/h7-11,16,19,21H,4-6,12-15,17-18,20H2,1-3H3,(H,38,42).
What are the key properties of 12,12,19-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?
12,12,19-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one has a molecular weight of 661.75 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,19-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one is sourced from PubChem (CID 139399819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).