20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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

C27H32F3N7O4S — CID 139400047

IUPAC20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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
SMILESCC1(C)CC2CCCn3cc(cn3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C27H32F3N7O4S/c1-25(2)14-18-4-3-11-35-17-19(15-31-35)42(39,40)34-24(38)20-5-6-21(32-23(20)36(25)16-18)37-12-7-22(33-37)41-13-10-26(8-9-26)27(28,29)30/h5-7,12,15,17-18H,3-4,8-11,13-14,16H2,1-2H3,(H,34,38)
InChIKeyFYFHSAJGKSILLO-UHFFFAOYSA-N
MW607.66 g/mol
LogP4.09
Rot. Bonds5

About 20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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

20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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 139400047) has the molecular formula C27H32F3N7O4S and a molecular weight of 607.66 g/mol. Its IUPAC name is 20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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 Name20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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 CID139400047
Molecular FormulaC27H32F3N7O4S
Molecular Weight607.66 g/mol
Exact Mass607.22
IUPAC Name20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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
SMILESCC1(C)CC2CCCn3cc(cn3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C27H32F3N7O4S/c1-25(2)14-18-4-3-11-35-17-19(15-31-35)42(39,40)34-24(38)20-5-6-21(32-23(20)36(25)16-18)37-12-7-22(33-37)41-13-10-26(8-9-26)27(28,29)30/h5-7,12,15,17-18H,3-4,8-11,13-14,16H2,1-2H3,(H,34,38)
InChIKeyFYFHSAJGKSILLO-UHFFFAOYSA-N
XLogP4.09
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.66
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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 20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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 20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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 139400047) is 20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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 20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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 20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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 CC1(C)CC2CCCn3cc(cn3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of 20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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 FYFHSAJGKSILLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O4S/c1-25(2)14-18-4-3-11-35-17-19(15-31-35)42(39,40)34-24(38)20-5-6-21(32-23(20)36(25)16-18)37-12-7-22(33-37)41-13-10-26(8-9-26)27(28,29)30/h5-7,12,15,17-18H,3-4,8-11,13-14,16H2,1-2H3,(H,34,38).
What are the key properties of 20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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?
20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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 607.66 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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 139400047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).