3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-(trifluoromethyl)benzamide

C27H22F3N5O3 — CID 155527702

About 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-(trifluoromethyl)benzamide

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-(trifluoromethyl)benzamide (PubChem CID 155527702) has the molecular formula C27H22F3N5O3 and a molecular weight of 521.50 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-(trifluoromethyl)benzamide
• PubChem CID: 155527702
• Molecular Formula: C27H22F3N5O3
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.17
• IUPAC Name: 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(NC(=O)c2ccc(C(F)(F)F)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc(OC)c1
• InChI: InChI=1S/C27H22F3N5O3/c1-35-15-20(14-33-35)19-9-17(25(31)32-13-19)5-4-16-8-18(6-7-24(16)27(28,29)30)26(36)34-21-10-22(37-2)12-23(11-21)38-3/h6-15H,1-3H3,(H2,31,32)(H,34,36)
• InChIKey: CFXYLMVOOZFZNB-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-(trifluoromethyl)benzamide?

The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-(trifluoromethyl)benzamide (CID 155527702) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-(trifluoromethyl)benzamide?

The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-(trifluoromethyl)benzamide is COc1cc(NC(=O)c2ccc(C(F)(F)F)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc(OC)c1.

What is the InChIKey of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-(trifluoromethyl)benzamide?

The InChIKey is CFXYLMVOOZFZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O3/c1-35-15-20(14-33-35)19-9-17(25(31)32-13-19)5-4-16-8-18(6-7-24(16)27(28,29)30)26(36)34-21-10-22(37-2)12-23(11-21)38-3/h6-15H,1-3H3,(H2,31,32)(H,34,36).

What are the key properties of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-(trifluoromethyl)benzamide?

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-(trifluoromethyl)benzamide has a molecular weight of 521.50 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 155527702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).