19,19-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,21-pentazatetracyclo[15.2.1.111,14.02,7]henicosa-2(7),3,5,11(21),12-pentaen-8-one

C27H32F3N7O4S — CID 139400160

IUPAC19,19-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,21-pentazatetracyclo[15.2.1.111,14.02,7]henicosa-2(7),3,5,11(21),12-pentaen-8-one
SMILESCC1(C)CC2CCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C27H32F3N7O4S/c1-25(2)16-18-6-12-35-13-8-22(33-35)42(39,40)34-24(38)19-4-5-20(31-23(19)36(25)17-18)37-14-7-21(32-37)41-15-3-9-26(10-11-26)27(28,29)30/h4-5,7-8,13-14,18H,3,6,9-12,15-17H2,1-2H3,(H,34,38)
InChIKeyOPFQDYXJUVLFBN-UHFFFAOYSA-N
MW607.66 g/mol
LogP4.09
Rot. Bonds6

About 19,19-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,21-pentazatetracyclo[15.2.1.111,14.02,7]henicosa-2(7),3,5,11(21),12-pentaen-8-one

19,19-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,21-pentazatetracyclo[15.2.1.111,14.02,7]henicosa-2(7),3,5,11(21),12-pentaen-8-one (PubChem CID 139400160) has the molecular formula C27H32F3N7O4S and a molecular weight of 607.66 g/mol. Its IUPAC name is 19,19-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,21-pentazatetracyclo[15.2.1.111,14.02,7]henicosa-2(7),3,5,11(21),12-pentaen-8-one.

Molecular Properties

Compound Name19,19-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,21-pentazatetracyclo[15.2.1.111,14.02,7]henicosa-2(7),3,5,11(21),12-pentaen-8-one
PubChem CID139400160
Molecular FormulaC27H32F3N7O4S
Molecular Weight607.66 g/mol
Exact Mass607.22
IUPAC Name19,19-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,21-pentazatetracyclo[15.2.1.111,14.02,7]henicosa-2(7),3,5,11(21),12-pentaen-8-one
SMILESCC1(C)CC2CCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C27H32F3N7O4S/c1-25(2)16-18-6-12-35-13-8-22(33-35)42(39,40)34-24(38)19-4-5-20(31-23(19)36(25)17-18)37-14-7-21(32-37)41-15-3-9-26(10-11-26)27(28,29)30/h4-5,7-8,13-14,18H,3,6,9-12,15-17H2,1-2H3,(H,34,38)
InChIKeyOPFQDYXJUVLFBN-UHFFFAOYSA-N
XLogP4.09
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 19,19-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,21-pentazatetracyclo[15.2.1.111,14.02,7]henicosa-2(7),3,5,11(21),12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,19-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,21-pentazatetracyclo[15.2.1.111,14.02,7]henicosa-2(7),3,5,11(21),12-pentaen-8-one?
The IUPAC name of 19,19-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,21-pentazatetracyclo[15.2.1.111,14.02,7]henicosa-2(7),3,5,11(21),12-pentaen-8-one (CID 139400160) is 19,19-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,21-pentazatetracyclo[15.2.1.111,14.02,7]henicosa-2(7),3,5,11(21),12-pentaen-8-one.
What is the SMILES notation for 19,19-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,21-pentazatetracyclo[15.2.1.111,14.02,7]henicosa-2(7),3,5,11(21),12-pentaen-8-one?
The canonical SMILES for 19,19-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,21-pentazatetracyclo[15.2.1.111,14.02,7]henicosa-2(7),3,5,11(21),12-pentaen-8-one is CC1(C)CC2CCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of 19,19-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,21-pentazatetracyclo[15.2.1.111,14.02,7]henicosa-2(7),3,5,11(21),12-pentaen-8-one?
The InChIKey is OPFQDYXJUVLFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O4S/c1-25(2)16-18-6-12-35-13-8-22(33-35)42(39,40)34-24(38)19-4-5-20(31-23(19)36(25)17-18)37-14-7-21(32-37)41-15-3-9-26(10-11-26)27(28,29)30/h4-5,7-8,13-14,18H,3,6,9-12,15-17H2,1-2H3,(H,34,38).
What are the key properties of 19,19-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,21-pentazatetracyclo[15.2.1.111,14.02,7]henicosa-2(7),3,5,11(21),12-pentaen-8-one?
19,19-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,21-pentazatetracyclo[15.2.1.111,14.02,7]henicosa-2(7),3,5,11(21),12-pentaen-8-one has a molecular weight of 607.66 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 19,19-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,21-pentazatetracyclo[15.2.1.111,14.02,7]henicosa-2(7),3,5,11(21),12-pentaen-8-one is sourced from PubChem (CID 139400160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).