2-[[(1E,3Z)-1-amino-5-methylidene-7-[(1-methylpyrazol-4-yl)amino]-7-oxohepta-1,3-dienyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

C26H28F2N6O3S — CID 89223141

About 2-[[(1E,3Z)-1-amino-5-methylidene-7-[(1-methylpyrazol-4-yl)amino]-7-oxohepta-1,3-dienyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

2-[[(1E,3Z)-1-amino-5-methylidene-7-[(1-methylpyrazol-4-yl)amino]-7-oxohepta-1,3-dienyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (PubChem CID 89223141) has the molecular formula C26H28F2N6O3S and a molecular weight of 542.61 g/mol. Its IUPAC name is 2-[[(1E,3Z)-1-amino-5-methylidene-7-[(1-methylpyrazol-4-yl)amino]-7-oxohepta-1,3-dienyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1E,3Z)-1-amino-5-methylidene-7-[(1-methylpyrazol-4-yl)amino]-7-oxohepta-1,3-dienyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
• PubChem CID: 89223141
• Molecular Formula: C26H28F2N6O3S
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.19
• IUPAC Name: 2-[[(1E,3Z)-1-amino-5-methylidene-7-[(1-methylpyrazol-4-yl)amino]-7-oxohepta-1,3-dienyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
• SMILES: C=C(/C=C\C=C(/N)Nc1sc(-c2c(F)cc(C(C)(C)O)cc2F)cc1C(N)=O)CC(=O)Nc1cnn(C)c1
• InChI: InChI=1S/C26H28F2N6O3S/c1-14(8-22(35)32-16-12-31-34(4)13-16)6-5-7-21(29)33-25-17(24(30)36)11-20(38-25)23-18(27)9-15(10-19(23)28)26(2,3)37/h5-7,9-13,33,37H,1,8,29H2,2-4H3,(H2,30,36)(H,32,35)/b6-5-,21-7+
• InChIKey: YXKFPNQMOXZAAQ-KIMXVIAKSA-N
• XLogP: 4.11
• TPSA: 148.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1E,3Z)-1-amino-5-methylidene-7-[(1-methylpyrazol-4-yl)amino]-7-oxohepta-1,3-dienyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?

The IUPAC name of 2-[[(1E,3Z)-1-amino-5-methylidene-7-[(1-methylpyrazol-4-yl)amino]-7-oxohepta-1,3-dienyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (CID 89223141) is 2-[[(1E,3Z)-1-amino-5-methylidene-7-[(1-methylpyrazol-4-yl)amino]-7-oxohepta-1,3-dienyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.

What is the SMILES notation for 2-[[(1E,3Z)-1-amino-5-methylidene-7-[(1-methylpyrazol-4-yl)amino]-7-oxohepta-1,3-dienyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?

The canonical SMILES for 2-[[(1E,3Z)-1-amino-5-methylidene-7-[(1-methylpyrazol-4-yl)amino]-7-oxohepta-1,3-dienyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is C=C(/C=C\C=C(/N)Nc1sc(-c2c(F)cc(C(C)(C)O)cc2F)cc1C(N)=O)CC(=O)Nc1cnn(C)c1.

What is the InChIKey of 2-[[(1E,3Z)-1-amino-5-methylidene-7-[(1-methylpyrazol-4-yl)amino]-7-oxohepta-1,3-dienyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?

The InChIKey is YXKFPNQMOXZAAQ-KIMXVIAKSA-N. The full InChI is InChI=1S/C26H28F2N6O3S/c1-14(8-22(35)32-16-12-31-34(4)13-16)6-5-7-21(29)33-25-17(24(30)36)11-20(38-25)23-18(27)9-15(10-19(23)28)26(2,3)37/h5-7,9-13,33,37H,1,8,29H2,2-4H3,(H2,30,36)(H,32,35)/b6-5-,21-7+.

What are the key properties of 2-[[(1E,3Z)-1-amino-5-methylidene-7-[(1-methylpyrazol-4-yl)amino]-7-oxohepta-1,3-dienyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?

2-[[(1E,3Z)-1-amino-5-methylidene-7-[(1-methylpyrazol-4-yl)amino]-7-oxohepta-1,3-dienyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide has a molecular weight of 542.61 g/mol, XLogP of 4.11, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1E,3Z)-1-amino-5-methylidene-7-[(1-methylpyrazol-4-yl)amino]-7-oxohepta-1,3-dienyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 89223141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).