12,20,20-trimethyl-10,10-dioxo-4-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

C27H34F3N7O4S — CID 139400005

IUPAC12,20,20-trimethyl-10,10-dioxo-4-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCc1nn2cc1S(=O)(=O)NC(=O)c1ccc(-n3ccc(OCC(C)(C)C(F)(F)F)n3)nc1N1CC(CCC2)CC1(C)C
InChIInChI=1S/C27H34F3N7O4S/c1-17-20-15-35(32-17)11-6-7-18-13-26(4,5)36(14-18)23-19(24(38)34-42(20,39)40)8-9-21(31-23)37-12-10-22(33-37)41-16-25(2,3)27(28,29)30/h8-10,12,15,18H,6-7,11,13-14,16H2,1-5H3,(H,34,38)
InChIKeyIGANITRDAXOMSK-UHFFFAOYSA-N
MW609.68 g/mol
LogP4.26
Rot. Bonds4

About 12,20,20-trimethyl-10,10-dioxo-4-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

12,20,20-trimethyl-10,10-dioxo-4-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (PubChem CID 139400005) has the molecular formula C27H34F3N7O4S and a molecular weight of 609.68 g/mol. Its IUPAC name is 12,20,20-trimethyl-10,10-dioxo-4-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.

Molecular Properties

Compound Name12,20,20-trimethyl-10,10-dioxo-4-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
PubChem CID139400005
Molecular FormulaC27H34F3N7O4S
Molecular Weight609.68 g/mol
Exact Mass609.23
IUPAC Name12,20,20-trimethyl-10,10-dioxo-4-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCc1nn2cc1S(=O)(=O)NC(=O)c1ccc(-n3ccc(OCC(C)(C)C(F)(F)F)n3)nc1N1CC(CCC2)CC1(C)C
InChIInChI=1S/C27H34F3N7O4S/c1-17-20-15-35(32-17)11-6-7-18-13-26(4,5)36(14-18)23-19(24(38)34-42(20,39)40)8-9-21(31-23)37-12-10-22(33-37)41-16-25(2,3)27(28,29)30/h8-10,12,15,18H,6-7,11,13-14,16H2,1-5H3,(H,34,38)
InChIKeyIGANITRDAXOMSK-UHFFFAOYSA-N
XLogP4.26
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.68
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 12,20,20-trimethyl-10,10-dioxo-4-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,20,20-trimethyl-10,10-dioxo-4-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The IUPAC name of 12,20,20-trimethyl-10,10-dioxo-4-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (CID 139400005) is 12,20,20-trimethyl-10,10-dioxo-4-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.
What is the SMILES notation for 12,20,20-trimethyl-10,10-dioxo-4-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The canonical SMILES for 12,20,20-trimethyl-10,10-dioxo-4-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is Cc1nn2cc1S(=O)(=O)NC(=O)c1ccc(-n3ccc(OCC(C)(C)C(F)(F)F)n3)nc1N1CC(CCC2)CC1(C)C.
What is the InChIKey of 12,20,20-trimethyl-10,10-dioxo-4-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The InChIKey is IGANITRDAXOMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O4S/c1-17-20-15-35(32-17)11-6-7-18-13-26(4,5)36(14-18)23-19(24(38)34-42(20,39)40)8-9-21(31-23)37-12-10-22(33-37)41-16-25(2,3)27(28,29)30/h8-10,12,15,18H,6-7,11,13-14,16H2,1-5H3,(H,34,38).
What are the key properties of 12,20,20-trimethyl-10,10-dioxo-4-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
12,20,20-trimethyl-10,10-dioxo-4-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one has a molecular weight of 609.68 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12,20,20-trimethyl-10,10-dioxo-4-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is sourced from PubChem (CID 139400005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).