5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide

C27H25ClN8O — CID 130201115

About 5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide

5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 130201115) has the molecular formula C27H25ClN8O and a molecular weight of 513.01 g/mol. Its IUPAC name is 5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
• PubChem CID: 130201115
• Molecular Formula: C27H25ClN8O
• Molecular Weight: 513.01 g/mol
• Exact Mass: 512.18
• IUPAC Name: 5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
• SMILES: Cn1cc(CNC(=O)c2cc(NCc3cc(-c4cccc(N)n4)ccc3Cl)n(-c3ccccc3)n2)cn1
• InChI: InChI=1S/C27H25ClN8O/c1-35-17-18(15-32-35)14-31-27(37)24-13-26(36(34-24)21-6-3-2-4-7-21)30-16-20-12-19(10-11-22(20)28)23-8-5-9-25(29)33-23/h2-13,15,17,30H,14,16H2,1H3,(H2,29,33)(H,31,37)
• InChIKey: RVMQTHYYBGTLKJ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 115.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.01
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?

The IUPAC name of 5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide (CID 130201115) is 5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for 5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide is Cn1cc(CNC(=O)c2cc(NCc3cc(-c4cccc(N)n4)ccc3Cl)n(-c3ccccc3)n2)cn1.

What is the InChIKey of 5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?

The InChIKey is RVMQTHYYBGTLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN8O/c1-35-17-18(15-32-35)14-31-27(37)24-13-26(36(34-24)21-6-3-2-4-7-21)30-16-20-12-19(10-11-22(20)28)23-8-5-9-25(29)33-23/h2-13,15,17,30H,14,16H2,1H3,(H2,29,33)(H,31,37).

What are the key properties of 5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide?

5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 513.01 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(6-amino-2-pyridinyl)-2-chlorophenyl]methylamino]-N-[(1-methylpyrazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 130201115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).