3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide

C29H27FN6O4 — CID 25109225

About 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide

3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide (PubChem CID 25109225) has the molecular formula C29H27FN6O4 and a molecular weight of 542.57 g/mol. Its IUPAC name is 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide
• PubChem CID: 25109225
• Molecular Formula: C29H27FN6O4
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.21
• IUPAC Name: 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1cccc(-c2cnc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1
• InChI: InChI=1S/C29H27FN6O4/c1-17(31-2)27(38)35-26-29(40)36(24(15-34-26)20-5-4-6-21(12-20)28(39)32-3)16-18-11-22(14-33-13-18)25(37)19-7-9-23(30)10-8-19/h4-15,17,31H,16H2,1-3H3,(H,32,39)(H,34,35,38)/t17-/m0/s1
• InChIKey: OXNCUGGJDPAWEX-KRWDZBQOSA-N
• XLogP: 2.63
• TPSA: 135.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide?

The IUPAC name of 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide (CID 25109225) is 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide.

What is the SMILES notation for 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide?

The canonical SMILES for 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cnc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1.

What is the InChIKey of 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide?

The InChIKey is OXNCUGGJDPAWEX-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H27FN6O4/c1-17(31-2)27(38)35-26-29(40)36(24(15-34-26)20-5-4-6-21(12-20)28(39)32-3)16-18-11-22(14-33-13-18)25(37)19-7-9-23(30)10-8-19/h4-15,17,31H,16H2,1-3H3,(H,32,39)(H,34,35,38)/t17-/m0/s1.

What are the key properties of 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide?

3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide has a molecular weight of 542.57 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N-methylbenzamide is sourced from PubChem (CID 25109225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).