[4-[2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone

C29H28ClF2N7O3 — CID 146705587

About [4-[2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone

[4-[2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone (PubChem CID 146705587) has the molecular formula C29H28ClF2N7O3 and a molecular weight of 596.04 g/mol. Its IUPAC name is [4-[2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
• PubChem CID: 146705587
• Molecular Formula: C29H28ClF2N7O3
• Molecular Weight: 596.04 g/mol
• Exact Mass: 595.19
• IUPAC Name: [4-[2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
• SMILES: COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6CCCN6)CC5)c(Cl)c4)nccn23)c(F)c1F
• InChI: InChI=1S/C29H28ClF2N7O3/c1-42-23-7-6-19(24(31)25(23)32)22-16-35-27-26(34-9-10-39(22)27)36-17-4-5-18(20(30)15-17)28(40)37-11-13-38(14-12-37)29(41)21-3-2-8-33-21/h4-7,9-10,15-16,21,33H,2-3,8,11-14H2,1H3,(H,34,36)/t21-/m0/s1
• InChIKey: QXRUTFWVDGUDLG-NRFANRHFSA-N
• XLogP: 4.12
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.04
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?

The IUPAC name of [4-[2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone (CID 146705587) is [4-[2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone.

What is the SMILES notation for [4-[2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?

The canonical SMILES for [4-[2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6CCCN6)CC5)c(Cl)c4)nccn23)c(F)c1F.

What is the InChIKey of [4-[2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?

The InChIKey is QXRUTFWVDGUDLG-NRFANRHFSA-N. The full InChI is InChI=1S/C29H28ClF2N7O3/c1-42-23-7-6-19(24(31)25(23)32)22-16-35-27-26(34-9-10-39(22)27)36-17-4-5-18(20(30)15-17)28(40)37-11-13-38(14-12-37)29(41)21-3-2-8-33-21/h4-7,9-10,15-16,21,33H,2-3,8,11-14H2,1H3,(H,34,36)/t21-/m0/s1.

What are the key properties of [4-[2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?

[4-[2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone has a molecular weight of 596.04 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 146705587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).