(2R)-4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]-ethylcarbamoyl]piperazine-2-carboxylic acid

C29H30F2N8O5 — CID 154943154

About (2R)-4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]-ethylcarbamoyl]piperazine-2-carboxylic acid

(2R)-4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]-ethylcarbamoyl]piperazine-2-carboxylic acid (PubChem CID 154943154) has the molecular formula C29H30F2N8O5 and a molecular weight of 608.61 g/mol. Its IUPAC name is (2R)-4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]-ethylcarbamoyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]-ethylcarbamoyl]piperazine-2-carboxylic acid
• PubChem CID: 154943154
• Molecular Formula: C29H30F2N8O5
• Molecular Weight: 608.61 g/mol
• Exact Mass: 608.23
• IUPAC Name: (2R)-4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]-ethylcarbamoyl]piperazine-2-carboxylic acid
• SMILES: CCN(NC(=O)c1ccc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)cc1C)C(=O)N1CCN[C@@H](C(=O)O)C1
• InChI: InChI=1S/C29H30F2N8O5/c1-4-39(29(43)37-11-9-32-20(15-37)28(41)42)36-27(40)18-6-5-17(13-16(18)2)35-25-26-34-14-21(38(26)12-10-33-25)19-7-8-22(44-3)24(31)23(19)30/h5-8,10,12-14,20,32H,4,9,11,15H2,1-3H3,(H,33,35)(H,36,40)(H,41,42)/t20-/m1/s1
• InChIKey: QQPZSUGMGFYJOE-HXUWFJFHSA-N
• XLogP: 3.18
• TPSA: 153.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.61
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]-ethylcarbamoyl]piperazine-2-carboxylic acid?

The IUPAC name of (2R)-4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]-ethylcarbamoyl]piperazine-2-carboxylic acid (CID 154943154) is (2R)-4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]-ethylcarbamoyl]piperazine-2-carboxylic acid.

What is the SMILES notation for (2R)-4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]-ethylcarbamoyl]piperazine-2-carboxylic acid?

The canonical SMILES for (2R)-4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]-ethylcarbamoyl]piperazine-2-carboxylic acid is CCN(NC(=O)c1ccc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)cc1C)C(=O)N1CCN[C@@H](C(=O)O)C1.

What is the InChIKey of (2R)-4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]-ethylcarbamoyl]piperazine-2-carboxylic acid?

The InChIKey is QQPZSUGMGFYJOE-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30F2N8O5/c1-4-39(29(43)37-11-9-32-20(15-37)28(41)42)36-27(40)18-6-5-17(13-16(18)2)35-25-26-34-14-21(38(26)12-10-33-25)19-7-8-22(44-3)24(31)23(19)30/h5-8,10,12-14,20,32H,4,9,11,15H2,1-3H3,(H,33,35)(H,36,40)(H,41,42)/t20-/m1/s1.

What are the key properties of (2R)-4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]-ethylcarbamoyl]piperazine-2-carboxylic acid?

(2R)-4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]-ethylcarbamoyl]piperazine-2-carboxylic acid has a molecular weight of 608.61 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]-ethylcarbamoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 154943154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).