4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid

C33H28F2N6O5 — CID 150447252

About 4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid

4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 150447252) has the molecular formula C33H28F2N6O5 and a molecular weight of 626.62 g/mol. Its IUPAC name is 4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid
• PubChem CID: 150447252
• Molecular Formula: C33H28F2N6O5
• Molecular Weight: 626.62 g/mol
• Exact Mass: 626.21
• IUPAC Name: 4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid
• SMILES: Cc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C33H28F2N6O5/c1-20-18-24(38-28-29-37-19-27(41(29)13-12-36-28)21-6-9-25(10-7-21)46-33(34)35)8-11-26(20)31(43)40-16-14-39(15-17-40)30(42)22-2-4-23(5-3-22)32(44)45/h2-13,18-19,33H,14-17H2,1H3,(H,36,38)(H,44,45)
• InChIKey: HNAHNZDPIRMIKT-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid?

The IUPAC name of 4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid (CID 150447252) is 4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid.

What is the SMILES notation for 4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid?

The canonical SMILES for 4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid is Cc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid?

The InChIKey is HNAHNZDPIRMIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N6O5/c1-20-18-24(38-28-29-37-19-27(41(29)13-12-36-28)21-6-9-25(10-7-21)46-33(34)35)8-11-26(20)31(43)40-16-14-39(15-17-40)30(42)22-2-4-23(5-3-22)32(44)45/h2-13,18-19,33H,14-17H2,1H3,(H,36,38)(H,44,45).

What are the key properties of 4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid?

4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 626.62 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 150447252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).