N-[3-chloro-4-[5-[3-[[4-(pyrrolidine-1-carbonylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide

C31H26ClN7O5S — CID 155511068

About N-[3-chloro-4-[5-[3-[[4-(pyrrolidine-1-carbonylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide

N-[3-chloro-4-[5-[3-[[4-(pyrrolidine-1-carbonylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide (PubChem CID 155511068) has the molecular formula C31H26ClN7O5S and a molecular weight of 644.11 g/mol. Its IUPAC name is N-[3-chloro-4-[5-[3-[[4-(pyrrolidine-1-carbonylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[5-[3-[[4-(pyrrolidine-1-carbonylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 155511068
• Molecular Formula: C31H26ClN7O5S
• Molecular Weight: 644.11 g/mol
• Exact Mass: 643.14
• IUPAC Name: N-[3-chloro-4-[5-[3-[[4-(pyrrolidine-1-carbonylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(-c2noc(-c3cccc(NS(=O)(=O)c4ccc(NC(=O)N5CCCC5)cc4)c3)n2)c(Cl)c1)c1cccnc1
• InChI: InChI=1S/C31H26ClN7O5S/c32-27-18-23(34-29(40)21-6-4-14-33-19-21)10-13-26(27)28-36-30(44-37-28)20-5-3-7-24(17-20)38-45(42,43)25-11-8-22(9-12-25)35-31(41)39-15-1-2-16-39/h3-14,17-19,38H,1-2,15-16H2,(H,34,40)(H,35,41)
• InChIKey: WSPODVAMDZENBL-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 159.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.11
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[5-[3-[[4-(pyrrolidine-1-carbonylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[3-chloro-4-[5-[3-[[4-(pyrrolidine-1-carbonylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide (CID 155511068) is N-[3-chloro-4-[5-[3-[[4-(pyrrolidine-1-carbonylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[5-[3-[[4-(pyrrolidine-1-carbonylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-chloro-4-[5-[3-[[4-(pyrrolidine-1-carbonylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(-c2noc(-c3cccc(NS(=O)(=O)c4ccc(NC(=O)N5CCCC5)cc4)c3)n2)c(Cl)c1)c1cccnc1.

What is the InChIKey of N-[3-chloro-4-[5-[3-[[4-(pyrrolidine-1-carbonylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?

The InChIKey is WSPODVAMDZENBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN7O5S/c32-27-18-23(34-29(40)21-6-4-14-33-19-21)10-13-26(27)28-36-30(44-37-28)20-5-3-7-24(17-20)38-45(42,43)25-11-8-22(9-12-25)35-31(41)39-15-1-2-16-39/h3-14,17-19,38H,1-2,15-16H2,(H,34,40)(H,35,41).

What are the key properties of N-[3-chloro-4-[5-[3-[[4-(pyrrolidine-1-carbonylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?

N-[3-chloro-4-[5-[3-[[4-(pyrrolidine-1-carbonylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 644.11 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[5-[3-[[4-(pyrrolidine-1-carbonylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155511068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).