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

C28H25ClF3N9O3S2 — CID 25060198

IUPAC4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carboxamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)N3CCN(c4ncnc5[nH]cc(-c6ccc(C(F)(F)F)c(Cl)c6)c45)CC3)cc2)s1
InChIInChI=1S/C28H25ClF3N9O3S2/c1-2-22-37-38-26(45-22)39-46(43,44)18-6-4-17(5-7-18)36-27(42)41-11-9-40(10-12-41)25-23-19(14-33-24(23)34-15-35-25)16-3-8-20(21(29)13-16)28(30,31)32/h3-8,13-15H,2,9-12H2,1H3,(H,36,42)(H,38,39)(H,33,34,35)
InChIKeyDJNKFYPPRIBJIZ-UHFFFAOYSA-N
MW692.15 g/mol
LogP5.87
Rot. Bonds7

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

4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carboxamide (PubChem CID 25060198) has the molecular formula C28H25ClF3N9O3S2 and a molecular weight of 692.15 g/mol. Its IUPAC name is 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carboxamide
PubChem CID25060198
Molecular FormulaC28H25ClF3N9O3S2
Molecular Weight692.15 g/mol
Exact Mass691.12
IUPAC Name4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carboxamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)N3CCN(c4ncnc5[nH]cc(-c6ccc(C(F)(F)F)c(Cl)c6)c45)CC3)cc2)s1
InChIInChI=1S/C28H25ClF3N9O3S2/c1-2-22-37-38-26(45-22)39-46(43,44)18-6-4-17(5-7-18)36-27(42)41-11-9-40(10-12-41)25-23-19(14-33-24(23)34-15-35-25)16-3-8-20(21(29)13-16)28(30,31)32/h3-8,13-15H,2,9-12H2,1H3,(H,36,42)(H,38,39)(H,33,34,35)
InChIKeyDJNKFYPPRIBJIZ-UHFFFAOYSA-N
XLogP5.87
TPSA149.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.15
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carboxamide (CID 25060198) is 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carboxamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)N3CCN(c4ncnc5[nH]cc(-c6ccc(C(F)(F)F)c(Cl)c6)c45)CC3)cc2)s1.
What is the InChIKey of 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carboxamide?
The InChIKey is DJNKFYPPRIBJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N9O3S2/c1-2-22-37-38-26(45-22)39-46(43,44)18-6-4-17(5-7-18)36-27(42)41-11-9-40(10-12-41)25-23-19(14-33-24(23)34-15-35-25)16-3-8-20(21(29)13-16)28(30,31)32/h3-8,13-15H,2,9-12H2,1H3,(H,36,42)(H,38,39)(H,33,34,35).
What are the key properties of 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carboxamide?
4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carboxamide has a molecular weight of 692.15 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 25060198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).