N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide

C27H24F3N7O — CID 144888679

About N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide

N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 144888679) has the molecular formula C27H24F3N7O and a molecular weight of 519.53 g/mol. Its IUPAC name is N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
• PubChem CID: 144888679
• Molecular Formula: C27H24F3N7O
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.20
• IUPAC Name: N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
• SMILES: Nc1nc2[nH]ccc2cc1C#Cc1ccnc(NC(=O)c2ccc(CN3CCNCC3)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C27H24F3N7O/c28-27(29,30)22-15-20(3-4-21(22)16-37-11-9-32-10-12-37)26(38)35-23-13-17(5-7-33-23)1-2-18-14-19-6-8-34-25(19)36-24(18)31/h3-8,13-15,32H,9-12,16H2,(H3,31,34,36)(H,33,35,38)
• InChIKey: UUQZFPQNFOXENW-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 111.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide (CID 144888679) is N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide is Nc1nc2[nH]ccc2cc1C#Cc1ccnc(NC(=O)c2ccc(CN3CCNCC3)c(C(F)(F)F)c2)c1.

What is the InChIKey of N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide?

The InChIKey is UUQZFPQNFOXENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O/c28-27(29,30)22-15-20(3-4-21(22)16-37-11-9-32-10-12-37)26(38)35-23-13-17(5-7-33-23)1-2-18-14-19-6-8-34-25(19)36-24(18)31/h3-8,13-15,32H,9-12,16H2,(H3,31,34,36)(H,33,35,38).

What are the key properties of N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide?

N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 519.53 g/mol, XLogP of 3.62, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 144888679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).