20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

C28H34F3N7O4S — CID 139399854

IUPAC20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C28H34F3N7O4S/c1-26(2)17-19-5-3-13-36-14-9-23(34-36)43(40,41)35-25(39)20-6-7-21(32-24(20)37(26)18-19)38-15-8-22(33-38)42-16-4-10-27(11-12-27)28(29,30)31/h6-9,14-15,19H,3-5,10-13,16-18H2,1-2H3,(H,35,39)
InChIKeyVWFVMAXDADHXOH-UHFFFAOYSA-N
MW621.69 g/mol
LogP4.48
Rot. Bonds6

About 20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-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-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (PubChem CID 139399854) has the molecular formula C28H34F3N7O4S and a molecular weight of 621.69 g/mol. Its IUPAC name is 20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-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-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
PubChem CID139399854
Molecular FormulaC28H34F3N7O4S
Molecular Weight621.69 g/mol
Exact Mass621.23
IUPAC Name20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESCC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C28H34F3N7O4S/c1-26(2)17-19-5-3-13-36-14-9-23(34-36)43(40,41)35-25(39)20-6-7-21(32-24(20)37(26)18-19)38-15-8-22(33-38)42-16-4-10-27(11-12-27)28(29,30)31/h6-9,14-15,19H,3-5,10-13,16-18H2,1-2H3,(H,35,39)
InChIKeyVWFVMAXDADHXOH-UHFFFAOYSA-N
XLogP4.48
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.69
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-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-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-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-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (CID 139399854) is 20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-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-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-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-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is CC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of 20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The InChIKey is VWFVMAXDADHXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O4S/c1-26(2)17-19-5-3-13-36-14-9-23(34-36)43(40,41)35-25(39)20-6-7-21(32-24(20)37(26)18-19)38-15-8-22(33-38)42-16-4-10-27(11-12-27)28(29,30)31/h6-9,14-15,19H,3-5,10-13,16-18H2,1-2H3,(H,35,39).
What are the key properties of 20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-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-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one has a molecular weight of 621.69 g/mol, XLogP of 4.48, 6 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-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is sourced from PubChem (CID 139399854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).