3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,2-dimethylbenzamide

C32H32FN7O3 — CID 59510618

About 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,2-dimethylbenzamide

3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,2-dimethylbenzamide (PubChem CID 59510618) has the molecular formula C32H32FN7O3 and a molecular weight of 581.65 g/mol. Its IUPAC name is 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,2-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,2-dimethylbenzamide
• PubChem CID: 59510618
• Molecular Formula: C32H32FN7O3
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.26
• IUPAC Name: 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,2-dimethylbenzamide
• SMILES: CNC(=O)c1cccc(-c2cnc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cncc(-n3cc(C)c4cc(F)ccc43)c2)c1C
• InChI: InChI=1S/C32H32FN7O3/c1-18-16-39(27-10-9-22(33)12-26(18)27)23-11-21(13-36-14-23)17-40-28(24-7-6-8-25(19(24)2)31(42)35-5)15-37-29(32(40)43)38-30(41)20(3)34-4/h6-16,20,34H,17H2,1-5H3,(H,35,42)(H,37,38,41)/t20-/m0/s1
• InChIKey: JOUYCBOPCKYMBO-FQEVSTJZSA-N
• XLogP: 3.96
• TPSA: 122.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,2-dimethylbenzamide?

The IUPAC name of 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,2-dimethylbenzamide (CID 59510618) is 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,2-dimethylbenzamide.

What is the SMILES notation for 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,2-dimethylbenzamide?

The canonical SMILES for 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,2-dimethylbenzamide is CNC(=O)c1cccc(-c2cnc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cncc(-n3cc(C)c4cc(F)ccc43)c2)c1C.

What is the InChIKey of 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,2-dimethylbenzamide?

The InChIKey is JOUYCBOPCKYMBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H32FN7O3/c1-18-16-39(27-10-9-22(33)12-26(18)27)23-11-21(13-36-14-23)17-40-28(24-7-6-8-25(19(24)2)31(42)35-5)15-37-29(32(40)43)38-30(41)20(3)34-4/h6-16,20,34H,17H2,1-5H3,(H,35,42)(H,37,38,41)/t20-/m0/s1.

What are the key properties of 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,2-dimethylbenzamide?

3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,2-dimethylbenzamide has a molecular weight of 581.65 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,2-dimethylbenzamide is sourced from PubChem (CID 59510618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).