(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrazol-1-yl]-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

C31H38F3N7O3S — CID 171034259

IUPAC(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrazol-1-yl]-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(CCCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C31H38F3N7O3S/c1-29(2)19-21-7-6-17-35-24-9-5-10-26(36-24)45(43,44)39-28(42)23-11-12-25(37-27(23)40(29)20-21)41-18-13-22(38-41)8-3-4-14-30(15-16-30)31(32,33)34/h5,9-13,18,21H,3-4,6-8,14-17,19-20H2,1-2H3,(H,35,36)(H,39,42)/t21-/m0/s1
InChIKeyYUBLHWYVKLUISI-NRFANRHFSA-N
MW645.75 g/mol
LogP5.65
Rot. Bonds6

About (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrazol-1-yl]-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)-12,12-dimethyl-2,2-dioxo-8-[3-[4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrazol-1-yl]-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 171034259) has the molecular formula C31H38F3N7O3S and a molecular weight of 645.75 g/mol. Its IUPAC name is (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrazol-1-yl]-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)-12,12-dimethyl-2,2-dioxo-8-[3-[4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrazol-1-yl]-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 CID171034259
Molecular FormulaC31H38F3N7O3S
Molecular Weight645.75 g/mol
Exact Mass645.27
IUPAC Name(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrazol-1-yl]-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(CCCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C31H38F3N7O3S/c1-29(2)19-21-7-6-17-35-24-9-5-10-26(36-24)45(43,44)39-28(42)23-11-12-25(37-27(23)40(29)20-21)41-18-13-22(38-41)8-3-4-14-30(15-16-30)31(32,33)34/h5,9-13,18,21H,3-4,6-8,14-17,19-20H2,1-2H3,(H,35,36)(H,39,42)/t21-/m0/s1
InChIKeyYUBLHWYVKLUISI-NRFANRHFSA-N
XLogP5.65
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.75
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrazol-1-yl]-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)-12,12-dimethyl-2,2-dioxo-8-[3-[4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrazol-1-yl]-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)-12,12-dimethyl-2,2-dioxo-8-[3-[4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrazol-1-yl]-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 171034259) is (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrazol-1-yl]-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)-12,12-dimethyl-2,2-dioxo-8-[3-[4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrazol-1-yl]-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)-12,12-dimethyl-2,2-dioxo-8-[3-[4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrazol-1-yl]-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(CCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrazol-1-yl]-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 YUBLHWYVKLUISI-NRFANRHFSA-N. The full InChI is InChI=1S/C31H38F3N7O3S/c1-29(2)19-21-7-6-17-35-24-9-5-10-26(36-24)45(43,44)39-28(42)23-11-12-25(37-27(23)40(29)20-21)41-18-13-22(38-41)8-3-4-14-30(15-16-30)31(32,33)34/h5,9-13,18,21H,3-4,6-8,14-17,19-20H2,1-2H3,(H,35,36)(H,39,42)/t21-/m0/s1.
What are the key properties of (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrazol-1-yl]-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)-12,12-dimethyl-2,2-dioxo-8-[3-[4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrazol-1-yl]-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 645.75 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-12,12-dimethyl-2,2-dioxo-8-[3-[4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrazol-1-yl]-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 171034259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).