N-[4-amino-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-7-yl]-N'-[(2-chlorophenyl)methyl]-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide

C27H25ClF3N7O3 — CID 169111123

About N-[4-amino-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-7-yl]-N'-[(2-chlorophenyl)methyl]-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide

N-[4-amino-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-7-yl]-N'-[(2-chlorophenyl)methyl]-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide (PubChem CID 169111123) has the molecular formula C27H25ClF3N7O3 and a molecular weight of 587.99 g/mol. Its IUPAC name is N-[4-amino-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-7-yl]-N'-[(2-chlorophenyl)methyl]-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide.

Molecular Properties

• Compound Name: N-[4-amino-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-7-yl]-N'-[(2-chlorophenyl)methyl]-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide
• PubChem CID: 169111123
• Molecular Formula: C27H25ClF3N7O3
• Molecular Weight: 587.99 g/mol
• Exact Mass: 587.17
• IUPAC Name: N-[4-amino-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-7-yl]-N'-[(2-chlorophenyl)methyl]-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide
• SMILES: Nc1ncc(NC(=O)C(=O)N(Cc2ccc(C(F)(F)F)cn2)Cc2ccccc2Cl)c2c1cnn2C1CCCCO1
• InChI: InChI=1S/C27H25ClF3N7O3/c28-20-6-2-1-5-16(20)14-37(15-18-9-8-17(11-33-18)27(29,30)31)26(40)25(39)36-21-13-34-24(32)19-12-35-38(23(19)21)22-7-3-4-10-41-22/h1-2,5-6,8-9,11-13,22H,3-4,7,10,14-15H2,(H2,32,34)(H,36,39)
• InChIKey: SYIBKXSXKHJCKG-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.99
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-7-yl]-N'-[(2-chlorophenyl)methyl]-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide?

The IUPAC name of N-[4-amino-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-7-yl]-N'-[(2-chlorophenyl)methyl]-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide (CID 169111123) is N-[4-amino-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-7-yl]-N'-[(2-chlorophenyl)methyl]-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide.

What is the SMILES notation for N-[4-amino-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-7-yl]-N'-[(2-chlorophenyl)methyl]-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide?

The canonical SMILES for N-[4-amino-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-7-yl]-N'-[(2-chlorophenyl)methyl]-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide is Nc1ncc(NC(=O)C(=O)N(Cc2ccc(C(F)(F)F)cn2)Cc2ccccc2Cl)c2c1cnn2C1CCCCO1.

What is the InChIKey of N-[4-amino-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-7-yl]-N'-[(2-chlorophenyl)methyl]-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide?

The InChIKey is SYIBKXSXKHJCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N7O3/c28-20-6-2-1-5-16(20)14-37(15-18-9-8-17(11-33-18)27(29,30)31)26(40)25(39)36-21-13-34-24(32)19-12-35-38(23(19)21)22-7-3-4-10-41-22/h1-2,5-6,8-9,11-13,22H,3-4,7,10,14-15H2,(H2,32,34)(H,36,39).

What are the key properties of N-[4-amino-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-7-yl]-N'-[(2-chlorophenyl)methyl]-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide?

N-[4-amino-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-7-yl]-N'-[(2-chlorophenyl)methyl]-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide has a molecular weight of 587.99 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-7-yl]-N'-[(2-chlorophenyl)methyl]-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide is sourced from PubChem (CID 169111123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).