4-[5-[1,3-dimethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide

C30H32F3N9O2S3 — CID 162585164

IUPAC4-[5-[1,3-dimethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(C6(C)C=C(C)C(C(F)(F)F)=CC6)c45)CC3)cc2)s1
InChIInChI=1S/C30H32F3N9O2S3/c1-4-23-38-39-27(46-23)40-47(43,44)20-7-5-19(6-8-20)37-28(45)42-13-11-41(12-14-42)26-24-22(16-34-25(24)35-17-36-26)29(3)10-9-21(18(2)15-29)30(31,32)33/h5-9,15-17H,4,10-14H2,1-3H3,(H,37,45)(H,39,40)(H,34,35,36)
InChIKeyDCCHXRRDMDWYFG-UHFFFAOYSA-N
MW703.84 g/mol
LogP5.79
Rot. Bonds7

About 4-[5-[1,3-dimethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide

4-[5-[1,3-dimethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide (PubChem CID 162585164) has the molecular formula C30H32F3N9O2S3 and a molecular weight of 703.84 g/mol. Its IUPAC name is 4-[5-[1,3-dimethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[5-[1,3-dimethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide
PubChem CID162585164
Molecular FormulaC30H32F3N9O2S3
Molecular Weight703.84 g/mol
Exact Mass703.18
IUPAC Name4-[5-[1,3-dimethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(C6(C)C=C(C)C(C(F)(F)F)=CC6)c45)CC3)cc2)s1
InChIInChI=1S/C30H32F3N9O2S3/c1-4-23-38-39-27(46-23)40-47(43,44)20-7-5-19(6-8-20)37-28(45)42-13-11-41(12-14-42)26-24-22(16-34-25(24)35-17-36-26)29(3)10-9-21(18(2)15-29)30(31,32)33/h5-9,15-17H,4,10-14H2,1-3H3,(H,37,45)(H,39,40)(H,34,35,36)
InChIKeyDCCHXRRDMDWYFG-UHFFFAOYSA-N
XLogP5.79
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.84
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1,3-dimethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[5-[1,3-dimethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide (CID 162585164) is 4-[5-[1,3-dimethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[5-[1,3-dimethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[5-[1,3-dimethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(C6(C)C=C(C)C(C(F)(F)F)=CC6)c45)CC3)cc2)s1.
What is the InChIKey of 4-[5-[1,3-dimethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide?
The InChIKey is DCCHXRRDMDWYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O2S3/c1-4-23-38-39-27(46-23)40-47(43,44)20-7-5-19(6-8-20)37-28(45)42-13-11-41(12-14-42)26-24-22(16-34-25(24)35-17-36-26)29(3)10-9-21(18(2)15-29)30(31,32)33/h5-9,15-17H,4,10-14H2,1-3H3,(H,37,45)(H,39,40)(H,34,35,36).
What are the key properties of 4-[5-[1,3-dimethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide?
4-[5-[1,3-dimethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide has a molecular weight of 703.84 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1,3-dimethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 162585164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).