4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]benzamide;hydrochloride

C27H29ClF2N6O3 — CID 166579773

About 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]benzamide;hydrochloride

4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]benzamide;hydrochloride (PubChem CID 166579773) has the molecular formula C27H29ClF2N6O3 and a molecular weight of 559.02 g/mol. Its IUPAC name is 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]benzamide;hydrochloride
• PubChem CID: 166579773
• Molecular Formula: C27H29ClF2N6O3
• Molecular Weight: 559.02 g/mol
• Exact Mass: 558.20
• IUPAC Name: 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]benzamide;hydrochloride
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NC[C@@H]1CNC[C@@H]1O.Cl
• InChI: InChI=1S/C27H28F2N6O3.ClH/c1-3-15-10-17(4-5-18(15)27(37)33-12-16-11-30-14-21(16)36)34-25-26-32-13-20(35(26)9-8-31-25)19-6-7-22(38-2)24(29)23(19)28;/h4-10,13,16,21,30,36H,3,11-12,14H2,1-2H3,(H,31,34)(H,33,37);1H/t16-,21-;/m0./s1
• InChIKey: CWETUWQUXVHHDY-ZOEDVAEJSA-N
• XLogP: 3.72
• TPSA: 112.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.02
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]benzamide;hydrochloride?

The IUPAC name of 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]benzamide;hydrochloride (CID 166579773) is 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]benzamide;hydrochloride.

What is the SMILES notation for 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]benzamide;hydrochloride?

The canonical SMILES for 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]benzamide;hydrochloride is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NC[C@@H]1CNC[C@@H]1O.Cl.

What is the InChIKey of 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]benzamide;hydrochloride?

The InChIKey is CWETUWQUXVHHDY-ZOEDVAEJSA-N. The full InChI is InChI=1S/C27H28F2N6O3.ClH/c1-3-15-10-17(4-5-18(15)27(37)33-12-16-11-30-14-21(16)36)34-25-26-32-13-20(35(26)9-8-31-25)19-6-7-22(38-2)24(29)23(19)28;/h4-10,13,16,21,30,36H,3,11-12,14H2,1-2H3,(H,31,34)(H,33,37);1H/t16-,21-;/m0./s1.

What are the key properties of 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]benzamide;hydrochloride?

4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]benzamide;hydrochloride has a molecular weight of 559.02 g/mol, XLogP of 3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 166579773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).