N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide

C₂₈H₂₀ClF₂N₇O₂ — CID 155517096

About N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide

N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide (PubChem CID 155517096) has the molecular formula C₂₈H₂₀ClF₂N₇O₂ and a molecular weight of 559.96 g/mol. Its IUPAC name is N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
• PubChem CID: 155517096
• Molecular Formula: C₂₈H₂₀ClF₂N₇O₂
• Molecular Weight: 559.96 g/mol
• Exact Mass: 559.13
• IUPAC Name: N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
• SMILES: Nc1cc(CNC(=O)c2cc(NC(=O)c3cc(-c4cccc(F)n4)c(F)cc3Cl)n(-c3ccccc3)n2)ccn1
• InChI: InChI=1S/C28H20ClF2N7O2/c29-20-13-21(30)19(22-7-4-8-24(31)35-22)12-18(20)27(39)36-26-14-23(37-38(26)17-5-2-1-3-6-17)28(40)34-15-16-9-10-33-25(32)11-16/h1-14H,15H2,(H2,32,33)(H,34,40)(H,36,39)
• InChIKey: BNGJPYRRULVOGK-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.96
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?

The IUPAC name of N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide (CID 155517096) is N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide is Nc1cc(CNC(=O)c2cc(NC(=O)c3cc(-c4cccc(F)n4)c(F)cc3Cl)n(-c3ccccc3)n2)ccn1.

What is the InChIKey of N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?

The InChIKey is BNGJPYRRULVOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF2N7O2/c29-20-13-21(30)19(22-7-4-8-24(31)35-22)12-18(20)27(39)36-26-14-23(37-38(26)17-5-2-1-3-6-17)28(40)34-15-16-9-10-33-25(32)11-16/h1-14H,15H2,(H2,32,33)(H,34,40)(H,36,39).

What are the key properties of N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?

N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide has a molecular weight of 559.96 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-amino-4-pyridinyl)methyl]-5-[[2-chloro-4-fluoro-5-(6-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 155517096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155517096 — identifiers, structure, computed properties (public domain)

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