6-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-4-[(2,3-difluorophenyl)methylamino]pyridine-3-carboxamide

C26H25F2N7O2 — CID 67423885

About 6-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-4-[(2,3-difluorophenyl)methylamino]pyridine-3-carboxamide

6-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-4-[(2,3-difluorophenyl)methylamino]pyridine-3-carboxamide (PubChem CID 67423885) has the molecular formula C26H25F2N7O2 and a molecular weight of 505.53 g/mol. Its IUPAC name is 6-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-4-[(2,3-difluorophenyl)methylamino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-4-[(2,3-difluorophenyl)methylamino]pyridine-3-carboxamide
• PubChem CID: 67423885
• Molecular Formula: C26H25F2N7O2
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.20
• IUPAC Name: 6-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-4-[(2,3-difluorophenyl)methylamino]pyridine-3-carboxamide
• SMILES: N#CCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc(F)c4F)c(C(N)=O)cn3)cc2)CC1
• InChI: InChI=1S/C26H25F2N7O2/c27-21-3-1-2-17(25(21)28)15-31-22-14-23(32-16-20(22)26(30)37)33-18-4-6-19(7-5-18)34-10-12-35(13-11-34)24(36)8-9-29/h1-7,14,16H,8,10-13,15H2,(H2,30,37)(H2,31,32,33)
• InChIKey: ZEJYONNIMDSPSH-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 127.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-4-[(2,3-difluorophenyl)methylamino]pyridine-3-carboxamide?

The IUPAC name of 6-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-4-[(2,3-difluorophenyl)methylamino]pyridine-3-carboxamide (CID 67423885) is 6-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-4-[(2,3-difluorophenyl)methylamino]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-4-[(2,3-difluorophenyl)methylamino]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-4-[(2,3-difluorophenyl)methylamino]pyridine-3-carboxamide is N#CCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc(F)c4F)c(C(N)=O)cn3)cc2)CC1.

What is the InChIKey of 6-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-4-[(2,3-difluorophenyl)methylamino]pyridine-3-carboxamide?

The InChIKey is ZEJYONNIMDSPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O2/c27-21-3-1-2-17(25(21)28)15-31-22-14-23(32-16-20(22)26(30)37)33-18-4-6-19(7-5-18)34-10-12-35(13-11-34)24(36)8-9-29/h1-7,14,16H,8,10-13,15H2,(H2,30,37)(H2,31,32,33).

What are the key properties of 6-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-4-[(2,3-difluorophenyl)methylamino]pyridine-3-carboxamide?

6-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-4-[(2,3-difluorophenyl)methylamino]pyridine-3-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(2-cyanoacetyl)piperazin-1-yl]anilino]-4-[(2,3-difluorophenyl)methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 67423885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).