N-[2-[[4-[3-[(Z)-1-amino-2-[difluoromethyl(methylamino)amino]ethenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide

C21H23F2N7O3S2 — CID 154668585

About N-[2-[[4-[3-[(Z)-1-amino-2-[difluoromethyl(methylamino)amino]ethenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide

N-[2-[[4-[3-[(Z)-1-amino-2-[difluoromethyl(methylamino)amino]ethenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide (PubChem CID 154668585) has the molecular formula C21H23F2N7O3S2 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[2-[[4-[3-[(Z)-1-amino-2-[difluoromethyl(methylamino)amino]ethenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-[(Z)-1-amino-2-[difluoromethyl(methylamino)amino]ethenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide
• PubChem CID: 154668585
• Molecular Formula: C21H23F2N7O3S2
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.13
• IUPAC Name: N-[2-[[4-[3-[(Z)-1-amino-2-[difluoromethyl(methylamino)amino]ethenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide
• SMILES: CNN(/C=C(\N)c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(S(C)=O)c3)n2)c1)C(F)F
• InChI: InChI=1S/C21H23F2N7O3S2/c1-25-30(20(22)23)11-16(24)13-4-3-5-14(8-13)17-12-34-21(27-17)28-18(31)9-26-19(32)15-6-7-29(10-15)35(2)33/h3-8,10-12,20,25H,9,24H2,1-2H3,(H,26,32)(H,27,28,31)/b16-11-
• InChIKey: XCWMRSHXZWPLFC-WJDWOHSUSA-N
• XLogP: 2.04
• TPSA: 134.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[(Z)-1-amino-2-[difluoromethyl(methylamino)amino]ethenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide?

The IUPAC name of N-[2-[[4-[3-[(Z)-1-amino-2-[difluoromethyl(methylamino)amino]ethenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide (CID 154668585) is N-[2-[[4-[3-[(Z)-1-amino-2-[difluoromethyl(methylamino)amino]ethenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[3-[(Z)-1-amino-2-[difluoromethyl(methylamino)amino]ethenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide?

The canonical SMILES for N-[2-[[4-[3-[(Z)-1-amino-2-[difluoromethyl(methylamino)amino]ethenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide is CNN(/C=C(\N)c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(S(C)=O)c3)n2)c1)C(F)F.

What is the InChIKey of N-[2-[[4-[3-[(Z)-1-amino-2-[difluoromethyl(methylamino)amino]ethenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide?

The InChIKey is XCWMRSHXZWPLFC-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H23F2N7O3S2/c1-25-30(20(22)23)11-16(24)13-4-3-5-14(8-13)17-12-34-21(27-17)28-18(31)9-26-19(32)15-6-7-29(10-15)35(2)33/h3-8,10-12,20,25H,9,24H2,1-2H3,(H,26,32)(H,27,28,31)/b16-11-.

What are the key properties of N-[2-[[4-[3-[(Z)-1-amino-2-[difluoromethyl(methylamino)amino]ethenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide?

N-[2-[[4-[3-[(Z)-1-amino-2-[difluoromethyl(methylamino)amino]ethenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 2.04, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-[(Z)-1-amino-2-[difluoromethyl(methylamino)amino]ethenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide is sourced from PubChem (CID 154668585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).