[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-1-methylpyrrolidin-2-yl]methanone

C31H33F2N7O4 — CID 162384548

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-1-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-1-methylpyrrolidin-2-yl]methanone (PubChem CID 162384548) 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-1-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-1-methylpyrrolidin-2-yl]methanone
• PubChem CID: 162384548
• 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-1-methylpyrrolidin-2-yl]methanone
• SMILES: COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6C[C@@H](O)CN6C)CC5)c(C)c4)nccn23)c(F)c1F
• InChI: InChI=1S/C31H33F2N7O4/c1-18-14-19(4-5-21(18)30(42)38-10-12-39(13-11-38)31(43)23-15-20(41)17-37(23)2)36-28-29-35-16-24(40(29)9-8-34-28)22-6-7-25(44-3)27(33)26(22)32/h4-9,14,16,20,23,41H,10-13,15,17H2,1-3H3,(H,34,36)/t20-,23+/m1/s1
• InChIKey: BGJCIDATPAPFJE-OFNKIYASSA-N
• XLogP: 3.08
• TPSA: 115.54 Ų
• H-Bond Donors: 2
• 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	3.08
H-Bond Donors ≤ 5	2
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-1-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-1-methylpyrrolidin-2-yl]methanone (CID 162384548) 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-1-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-1-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-1-methylpyrrolidin-2-yl]methanone is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6C[C@@H](O)CN6C)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-1-methylpyrrolidin-2-yl]methanone?

The InChIKey is BGJCIDATPAPFJE-OFNKIYASSA-N. The full InChI is InChI=1S/C31H33F2N7O4/c1-18-14-19(4-5-21(18)30(42)38-10-12-39(13-11-38)31(43)23-15-20(41)17-37(23)2)36-28-29-35-16-24(40(29)9-8-34-28)22-6-7-25(44-3)27(33)26(22)32/h4-9,14,16,20,23,41H,10-13,15,17H2,1-3H3,(H,34,36)/t20-,23+/m1/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-1-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-1-methylpyrrolidin-2-yl]methanone has a molecular weight of 605.65 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 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-1-methylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 162384548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).