5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide

C26H22ClN9O2 — CID 130200394

About 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide

5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 130200394) has the molecular formula C26H22ClN9O2 and a molecular weight of 527.98 g/mol. Its IUPAC name is 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
• PubChem CID: 130200394
• Molecular Formula: C26H22ClN9O2
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.16
• IUPAC Name: 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
• SMILES: Cc1nc(CNC(=O)c2cc(NC(=O)c3cc(-c4cccc(N)n4)ccc3Cl)n(-c3ccccc3)n2)n[nH]1
• InChI: InChI=1S/C26H22ClN9O2/c1-15-30-23(34-33-15)14-29-26(38)21-13-24(36(35-21)17-6-3-2-4-7-17)32-25(37)18-12-16(10-11-19(18)27)20-8-5-9-22(28)31-20/h2-13H,14H2,1H3,(H2,28,31)(H,29,38)(H,32,37)(H,30,33,34)
• InChIKey: PWVDTUHQMGTIKN-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 156.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?

The IUPAC name of 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide (CID 130200394) is 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide is Cc1nc(CNC(=O)c2cc(NC(=O)c3cc(-c4cccc(N)n4)ccc3Cl)n(-c3ccccc3)n2)n[nH]1.

What is the InChIKey of 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?

The InChIKey is PWVDTUHQMGTIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN9O2/c1-15-30-23(34-33-15)14-29-26(38)21-13-24(36(35-21)17-6-3-2-4-7-17)32-25(37)18-12-16(10-11-19(18)27)20-8-5-9-22(28)31-20/h2-13H,14H2,1H3,(H2,28,31)(H,29,38)(H,32,37)(H,30,33,34).

What are the key properties of 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?

5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 527.98 g/mol, XLogP of 3.78, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(6-amino-2-pyridinyl)-2-chlorobenzoyl]amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 130200394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).