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

C31H37F3N6O4S — CID 139400064

IUPAC12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one
SMILESCC1(C)CC2CCCCCc3ccc(cn3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C31H37F3N6O4S/c1-29(2)18-21-6-4-3-5-7-22-8-9-23(19-35-22)45(42,43)38-28(41)24-10-11-25(36-27(24)39(29)20-21)40-16-12-26(37-40)44-17-15-30(13-14-30)31(32,33)34/h8-12,16,19,21H,3-7,13-15,17-18,20H2,1-2H3,(H,38,41)
InChIKeyNBWRRTMQXKCICN-UHFFFAOYSA-N
MW646.74 g/mol
LogP5.61
Rot. Bonds5

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

12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one (PubChem CID 139400064) has the molecular formula C31H37F3N6O4S and a molecular weight of 646.74 g/mol. Its IUPAC name is 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one.

Molecular Properties

Compound Name12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one
PubChem CID139400064
Molecular FormulaC31H37F3N6O4S
Molecular Weight646.74 g/mol
Exact Mass646.25
IUPAC Name12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one
SMILESCC1(C)CC2CCCCCc3ccc(cn3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C31H37F3N6O4S/c1-29(2)18-21-6-4-3-5-7-22-8-9-23(19-35-22)45(42,43)38-28(41)24-10-11-25(36-27(24)39(29)20-21)40-16-12-26(37-40)44-17-15-30(13-14-30)31(32,33)34/h8-12,16,19,21H,3-7,13-15,17-18,20H2,1-2H3,(H,38,41)
InChIKeyNBWRRTMQXKCICN-UHFFFAOYSA-N
XLogP5.61
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-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-3,9,11,21-tetrazatetracyclo[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-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one (CID 139400064) is 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,21-tetrazatetracyclo[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-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,21-tetrazatetracyclo[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-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one is CC1(C)CC2CCCCCc3ccc(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-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?
The InChIKey is NBWRRTMQXKCICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O4S/c1-29(2)18-21-6-4-3-5-7-22-8-9-23(19-35-22)45(42,43)38-28(41)24-10-11-25(36-27(24)39(29)20-21)40-16-12-26(37-40)44-17-15-30(13-14-30)31(32,33)34/h8-12,16,19,21H,3-7,13-15,17-18,20H2,1-2H3,(H,38,41).
What are the key properties of 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?
12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one has a molecular weight of 646.74 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one is sourced from PubChem (CID 139400064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).