[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone

C30H33F4N9O3 — CID 157025367

About [4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone

[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone (PubChem CID 157025367) has the molecular formula C30H33F4N9O3 and a molecular weight of 643.65 g/mol. Its IUPAC name is [4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone
• PubChem CID: 157025367
• Molecular Formula: C30H33F4N9O3
• Molecular Weight: 643.65 g/mol
• Exact Mass: 643.26
• IUPAC Name: [4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)[C@@H]2C[C@@H](O)CN2)CC1
• InChI: InChI=1S/C30H33F4N9O3/c1-2-17-11-18(3-4-20(17)29(45)40-7-9-41(10-8-40)30(46)22-12-19(44)13-36-22)38-27-28-37-14-23(43(28)6-5-35-27)21-15-42(16-24(31)32)39-25(21)26(33)34/h3-6,11,14-15,19,22,24,26,36,44H,2,7-10,12-13,16H2,1H3,(H,35,38)/t19-,22+/m1/s1
• InChIKey: BFZIDDTUJDATMB-KNQAVFIVSA-N
• XLogP: 3.11
• TPSA: 132.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.65
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone?

The IUPAC name of [4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone (CID 157025367) is [4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone.

What is the SMILES notation for [4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone?

The canonical SMILES for [4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone is CCc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)[C@@H]2C[C@@H](O)CN2)CC1.

What is the InChIKey of [4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone?

The InChIKey is BFZIDDTUJDATMB-KNQAVFIVSA-N. The full InChI is InChI=1S/C30H33F4N9O3/c1-2-17-11-18(3-4-20(17)29(45)40-7-9-41(10-8-40)30(46)22-12-19(44)13-36-22)38-27-28-37-14-23(43(28)6-5-35-27)21-15-42(16-24(31)32)39-25(21)26(33)34/h3-6,11,14-15,19,22,24,26,36,44H,2,7-10,12-13,16H2,1H3,(H,35,38)/t19-,22+/m1/s1.

What are the key properties of [4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone?

[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone has a molecular weight of 643.65 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone is sourced from PubChem (CID 157025367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).