5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-oxocyclopentylidene)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C25H24F2N4O3S — CID 123186340

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-oxocyclopentylidene)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-oxocyclopentylidene)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 123186340) has the molecular formula C25H24F2N4O3S and a molecular weight of 498.56 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-oxocyclopentylidene)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-oxocyclopentylidene)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• PubChem CID: 123186340
• Molecular Formula: C25H24F2N4O3S
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.15
• IUPAC Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-oxocyclopentylidene)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• SMILES: CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(C/N=C4\CCC(=O)C4)n3)s2)c(F)c1
• InChI: InChI=1S/C25H24F2N4O3S/c1-25(2,34)13-8-18(26)22(19(27)9-13)20-11-17(23(28)33)24(35-20)31-21-5-3-4-15(30-21)12-29-14-6-7-16(32)10-14/h3-5,8-9,11,34H,6-7,10,12H2,1-2H3,(H2,28,33)(H,30,31)/b29-14+
• InChIKey: SREKIICMCMISSS-IPPBACCNSA-N
• XLogP: 4.85
• TPSA: 117.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-oxocyclopentylidene)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-oxocyclopentylidene)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 123186340) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-oxocyclopentylidene)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-oxocyclopentylidene)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-oxocyclopentylidene)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(C/N=C4\CCC(=O)C4)n3)s2)c(F)c1.

What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-oxocyclopentylidene)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The InChIKey is SREKIICMCMISSS-IPPBACCNSA-N. The full InChI is InChI=1S/C25H24F2N4O3S/c1-25(2,34)13-8-18(26)22(19(27)9-13)20-11-17(23(28)33)24(35-20)31-21-5-3-4-15(30-21)12-29-14-6-7-16(32)10-14/h3-5,8-9,11,34H,6-7,10,12H2,1-2H3,(H2,28,33)(H,30,31)/b29-14+.

What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-oxocyclopentylidene)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-oxocyclopentylidene)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-oxocyclopentylidene)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 123186340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).