N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide

C29H21ClF3N7O5S — CID 155569604

About N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide

N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide (PubChem CID 155569604) has the molecular formula C29H21ClF3N7O5S and a molecular weight of 672.05 g/mol. Its IUPAC name is N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 155569604
• Molecular Formula: C29H21ClF3N7O5S
• Molecular Weight: 672.05 g/mol
• Exact Mass: 671.10
• IUPAC Name: N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
• SMILES: CS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C29H21ClF3N7O5S/c1-46(43,44)40-24-10-8-19(13-22(24)29(31,32)33)37-28(42)36-18-6-2-4-16(12-18)27-38-25(39-45-27)21-9-7-20(14-23(21)30)35-26(41)17-5-3-11-34-15-17/h2-15,40H,1H3,(H,35,41)(H2,36,37,42)
• InChIKey: USVIZACFMODMGX-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 168.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.05
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide (CID 155569604) is N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide is CS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1C(F)(F)F.

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

The InChIKey is USVIZACFMODMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N7O5S/c1-46(43,44)40-24-10-8-19(13-22(24)29(31,32)33)37-28(42)36-18-6-2-4-16(12-18)27-38-25(39-45-27)21-9-7-20(14-23(21)30)35-26(41)17-5-3-11-34-15-17/h2-15,40H,1H3,(H,35,41)(H2,36,37,42).

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

N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 672.05 g/mol, XLogP of 6.74, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155569604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).