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

C28H26F3N9O3S2 — CID 25059172

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

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 25059172) has the molecular formula C28H26F3N9O3S2 and a molecular weight of 657.70 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 25059172
• Molecular Formula: C28H26F3N9O3S2
• Molecular Weight: 657.70 g/mol
• Exact Mass: 657.16
• IUPAC Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)N3CCN(c4ncnc5[nH]cc(-c6ccc(C(F)(F)F)cc6)c45)CC3)cc2)s1
• InChI: InChI=1S/C28H26F3N9O3S2/c1-2-22-36-37-26(44-22)38-45(42,43)20-9-7-19(8-10-20)35-27(41)40-13-11-39(12-14-40)25-23-21(15-32-24(23)33-16-34-25)17-3-5-18(6-4-17)28(29,30)31/h3-10,15-16H,2,11-14H2,1H3,(H,35,41)(H,37,38)(H,32,33,34)
• InChIKey: JXNWMTSNJPDJGU-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 149.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.70
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 25059172) is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)N3CCN(c4ncnc5[nH]cc(-c6ccc(C(F)(F)F)cc6)c45)CC3)cc2)s1.

What is the InChIKey of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?

The InChIKey is JXNWMTSNJPDJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N9O3S2/c1-2-22-36-37-26(44-22)38-45(42,43)20-9-7-19(8-10-20)35-27(41)40-13-11-39(12-14-40)25-23-21(15-32-24(23)33-16-34-25)17-3-5-18(6-4-17)28(29,30)31/h3-10,15-16H,2,11-14H2,1H3,(H,35,41)(H,37,38)(H,32,33,34).

What are the key properties of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 657.70 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 25059172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).