12,12-dimethyl-2,2-dioxo-8-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C28H32F3N7O4S — CID 139399727

IUPAC12,12-dimethyl-2,2-dioxo-8-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C28H32F3N7O4S/c1-26(2)15-18-5-4-13-32-20-6-3-7-23(33-20)43(40,41)36-25(39)19-8-9-21(34-24(19)37(26)16-18)38-14-10-22(35-38)42-17-27(11-12-27)28(29,30)31/h3,6-10,14,18H,4-5,11-13,15-17H2,1-2H3,(H,32,33)(H,36,39)
InChIKeyDVFIQJYZFUHWRT-UHFFFAOYSA-N
MW619.67 g/mol
LogP4.31
Rot. Bonds4

About 12,12-dimethyl-2,2-dioxo-8-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

12,12-dimethyl-2,2-dioxo-8-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 139399727) has the molecular formula C28H32F3N7O4S and a molecular weight of 619.67 g/mol. Its IUPAC name is 12,12-dimethyl-2,2-dioxo-8-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name12,12-dimethyl-2,2-dioxo-8-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID139399727
Molecular FormulaC28H32F3N7O4S
Molecular Weight619.67 g/mol
Exact Mass619.22
IUPAC Name12,12-dimethyl-2,2-dioxo-8-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C28H32F3N7O4S/c1-26(2)15-18-5-4-13-32-20-6-3-7-23(33-20)43(40,41)36-25(39)19-8-9-21(34-24(19)37(26)16-18)38-14-10-22(35-38)42-17-27(11-12-27)28(29,30)31/h3,6-10,14,18H,4-5,11-13,15-17H2,1-2H3,(H,32,33)(H,36,39)
InChIKeyDVFIQJYZFUHWRT-UHFFFAOYSA-N
XLogP4.31
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.67
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 12,12-dimethyl-2,2-dioxo-8-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-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-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of 12,12-dimethyl-2,2-dioxo-8-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 139399727) is 12,12-dimethyl-2,2-dioxo-8-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for 12,12-dimethyl-2,2-dioxo-8-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for 12,12-dimethyl-2,2-dioxo-8-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)CC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of 12,12-dimethyl-2,2-dioxo-8-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is DVFIQJYZFUHWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O4S/c1-26(2)15-18-5-4-13-32-20-6-3-7-23(33-20)43(40,41)36-25(39)19-8-9-21(34-24(19)37(26)16-18)38-14-10-22(35-38)42-17-27(11-12-27)28(29,30)31/h3,6-10,14,18H,4-5,11-13,15-17H2,1-2H3,(H,32,33)(H,36,39).
What are the key properties of 12,12-dimethyl-2,2-dioxo-8-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
12,12-dimethyl-2,2-dioxo-8-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 619.67 g/mol, XLogP of 4.31, 4 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-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 139399727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).