[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxy-4-methylpyrrolidin-2-yl]methanone

C₃₁H₃₃F₂N₇O₄ — CID 154943158

About [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxy-4-methylpyrrolidin-2-yl]methanone

[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxy-4-methylpyrrolidin-2-yl]methanone (PubChem CID 154943158) has the molecular formula C₃₁H₃₃F₂N₇O₄ and a molecular weight of 605.65 g/mol. Its IUPAC name is [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxy-4-methylpyrrolidin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxy-4-methylpyrrolidin-2-yl]methanone
• PubChem CID: 154943158
• Molecular Formula: C₃₁H₃₃F₂N₇O₄
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.26
• IUPAC Name: [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxy-4-methylpyrrolidin-2-yl]methanone
• SMILES: COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6C[C@@](C)(O)CN6)CC5)c(C)c4)nccn23)c(F)c1F
• InChI: InChI=1S/C31H33F2N7O4/c1-18-14-19(4-5-20(18)29(41)38-10-12-39(13-11-38)30(42)22-15-31(2,43)17-36-22)37-27-28-35-16-23(40(28)9-8-34-27)21-6-7-24(44-3)26(33)25(21)32/h4-9,14,16,22,36,43H,10-13,15,17H2,1-3H3,(H,34,37)/t22-,31+/m0/s1
• InChIKey: PAUXECAHFAUDQV-WKRVVKTRSA-N
• XLogP: 3.13
• TPSA: 124.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxy-4-methylpyrrolidin-2-yl]methanone (CID 154943158) is [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxy-4-methylpyrrolidin-2-yl]methanone.

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

The canonical SMILES for [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxy-4-methylpyrrolidin-2-yl]methanone is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6C[C@@](C)(O)CN6)CC5)c(C)c4)nccn23)c(F)c1F.

What is the InChIKey of [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxy-4-methylpyrrolidin-2-yl]methanone?

The InChIKey is PAUXECAHFAUDQV-WKRVVKTRSA-N. The full InChI is InChI=1S/C31H33F2N7O4/c1-18-14-19(4-5-20(18)29(41)38-10-12-39(13-11-38)30(42)22-15-31(2,43)17-36-22)37-27-28-35-16-23(40(28)9-8-34-27)21-6-7-24(44-3)26(33)25(21)32/h4-9,14,16,22,36,43H,10-13,15,17H2,1-3H3,(H,34,37)/t22-,31+/m0/s1.

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

[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxy-4-methylpyrrolidin-2-yl]methanone has a molecular weight of 605.65 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxy-4-methylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 154943158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154943158 — identifiers, structure, computed properties (public domain)

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