N-[3-[(4-amino-3-hydroxybutanoyl)amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

C29H33F2N7O5 — CID 151998237

About N-[3-[(4-amino-3-hydroxybutanoyl)amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

N-[3-[(4-amino-3-hydroxybutanoyl)amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 151998237) has the molecular formula C29H33F2N7O5 and a molecular weight of 597.62 g/mol. Its IUPAC name is N-[3-[(4-amino-3-hydroxybutanoyl)amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

• Compound Name: N-[3-[(4-amino-3-hydroxybutanoyl)amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• PubChem CID: 151998237
• Molecular Formula: C29H33F2N7O5
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.25
• IUPAC Name: N-[3-[(4-amino-3-hydroxybutanoyl)amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC(O)CNC(=O)CC(O)CN
• InChI: InChI=1S/C29H33F2N7O5/c1-3-16-10-17(4-5-20(16)29(42)36-14-19(40)13-34-24(41)11-18(39)12-32)37-27-28-35-15-22(38(28)9-8-33-27)21-6-7-23(43-2)26(31)25(21)30/h4-10,15,18-19,39-40H,3,11-14,32H2,1-2H3,(H,33,37)(H,34,41)(H,36,42)
• InChIKey: UGDAUFJOBCHADD-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 176.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-amino-3-hydroxybutanoyl)amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The IUPAC name of N-[3-[(4-amino-3-hydroxybutanoyl)amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 151998237) is N-[3-[(4-amino-3-hydroxybutanoyl)amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

What is the SMILES notation for N-[3-[(4-amino-3-hydroxybutanoyl)amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The canonical SMILES for N-[3-[(4-amino-3-hydroxybutanoyl)amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC(O)CNC(=O)CC(O)CN.

What is the InChIKey of N-[3-[(4-amino-3-hydroxybutanoyl)amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The InChIKey is UGDAUFJOBCHADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O5/c1-3-16-10-17(4-5-20(16)29(42)36-14-19(40)13-34-24(41)11-18(39)12-32)37-27-28-35-15-22(38(28)9-8-33-27)21-6-7-23(43-2)26(31)25(21)30/h4-10,15,18-19,39-40H,3,11-14,32H2,1-2H3,(H,33,37)(H,34,41)(H,36,42).

What are the key properties of N-[3-[(4-amino-3-hydroxybutanoyl)amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

N-[3-[(4-amino-3-hydroxybutanoyl)amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 597.62 g/mol, XLogP of 1.91, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-amino-3-hydroxybutanoyl)amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 151998237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).