(14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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

C30H38F3N7O4SSi — CID 156623741

IUPAC(14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OC[Si](C)(C)C5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C30H38F3N7O4SSi/c1-28(2)17-20-7-6-15-34-22-8-5-9-25(35-22)45(42,43)38-27(41)21-10-11-23(36-26(21)39(28)18-20)40-16-12-24(37-40)44-19-46(3,4)29(13-14-29)30(31,32)33/h5,8-12,16,20H,6-7,13-15,17-19H2,1-4H3,(H,34,35)(H,38,41)/t20-/m0/s1
InChIKeyFGMLEPLOPUAWCF-FQEVSTJZSA-N
MW677.83 g/mol
LogP5.31
Rot. Bonds5

About (14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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

(14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 156623741) has the molecular formula C30H38F3N7O4SSi and a molecular weight of 677.83 g/mol. Its IUPAC name is (14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 Name(14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 CID156623741
Molecular FormulaC30H38F3N7O4SSi
Molecular Weight677.83 g/mol
Exact Mass677.24
IUPAC Name(14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OC[Si](C)(C)C5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C30H38F3N7O4SSi/c1-28(2)17-20-7-6-15-34-22-8-5-9-25(35-22)45(42,43)38-27(41)21-10-11-23(36-26(21)39(28)18-20)40-16-12-24(37-40)44-19-46(3,4)29(13-14-29)30(31,32)33/h5,8-12,16,20H,6-7,13-15,17-19H2,1-4H3,(H,34,35)(H,38,41)/t20-/m0/s1
InChIKeyFGMLEPLOPUAWCF-FQEVSTJZSA-N
XLogP5.31
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.83
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 (14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 (14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 156623741) is (14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 (14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 (14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OC[Si](C)(C)C5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of (14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 FGMLEPLOPUAWCF-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H38F3N7O4SSi/c1-28(2)17-20-7-6-15-34-22-8-5-9-25(35-22)45(42,43)38-27(41)21-10-11-23(36-26(21)39(28)18-20)40-16-12-24(37-40)44-19-46(3,4)29(13-14-29)30(31,32)33/h5,8-12,16,20H,6-7,13-15,17-19H2,1-4H3,(H,34,35)(H,38,41)/t20-/m0/s1.
What are the key properties of (14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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?
(14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 677.83 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-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 156623741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).