3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[3,4-bis(trifluoromethyl)phenyl]-4-methylbenzamide

C27H19F6N5O — CID 164609250

About 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[3,4-bis(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[3,4-bis(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 164609250) has the molecular formula C27H19F6N5O and a molecular weight of 543.47 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[3,4-bis(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[3,4-bis(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 164609250
• Molecular Formula: C27H19F6N5O
• Molecular Weight: 543.47 g/mol
• Exact Mass: 543.15
• IUPAC Name: 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[3,4-bis(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)c(C(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
• InChI: InChI=1S/C27H19F6N5O/c1-15-3-4-18(25(39)37-21-7-8-22(26(28,29)30)23(11-21)27(31,32)33)9-16(15)5-6-17-10-19(12-35-24(17)34)20-13-36-38(2)14-20/h3-4,7-14H,1-2H3,(H2,34,35)(H,37,39)
• InChIKey: OKNCGHFTYLKUAS-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3,4-bis(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[3,4-bis(trifluoromethyl)phenyl]-4-methylbenzamide (CID 164609250) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[3,4-bis(trifluoromethyl)phenyl]-4-methylbenzamide.

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

The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[3,4-bis(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)c(C(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N.

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

The InChIKey is OKNCGHFTYLKUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N5O/c1-15-3-4-18(25(39)37-21-7-8-22(26(28,29)30)23(11-21)27(31,32)33)9-16(15)5-6-17-10-19(12-35-24(17)34)20-13-36-38(2)14-20/h3-4,7-14H,1-2H3,(H2,34,35)(H,37,39).

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

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[3,4-bis(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 543.47 g/mol, XLogP of 6.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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-[3,4-bis(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 164609250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).