N-[2-(3-aminopropanoylamino)ethyl]-4-[[3-[2,3-difluoro-4-[(5-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

C31H29F3N8O3 — CID 150542302

About N-[2-(3-aminopropanoylamino)ethyl]-4-[[3-[2,3-difluoro-4-[(5-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

N-[2-(3-aminopropanoylamino)ethyl]-4-[[3-[2,3-difluoro-4-[(5-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 150542302) has the molecular formula C31H29F3N8O3 and a molecular weight of 618.62 g/mol. Its IUPAC name is N-[2-(3-aminopropanoylamino)ethyl]-4-[[3-[2,3-difluoro-4-[(5-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

• Compound Name: N-[2-(3-aminopropanoylamino)ethyl]-4-[[3-[2,3-difluoro-4-[(5-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• PubChem CID: 150542302
• Molecular Formula: C31H29F3N8O3
• Molecular Weight: 618.62 g/mol
• Exact Mass: 618.23
• IUPAC Name: N-[2-(3-aminopropanoylamino)ethyl]-4-[[3-[2,3-difluoro-4-[(5-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(Oc5ccc(F)cn5)c(F)c4F)cnc23)ccc1C(=O)NCCNC(=O)CCN
• InChI: InChI=1S/C31H29F3N8O3/c1-2-18-15-20(4-5-21(18)31(44)38-12-11-36-25(43)9-10-35)41-29-30-40-17-23(42(30)14-13-37-29)22-6-7-24(28(34)27(22)33)45-26-8-3-19(32)16-39-26/h3-8,13-17H,2,9-12,35H2,1H3,(H,36,43)(H,37,41)(H,38,44)
• InChIKey: IGDFWNJOYSWDSS-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 148.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.62
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminopropanoylamino)ethyl]-4-[[3-[2,3-difluoro-4-[(5-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The IUPAC name of N-[2-(3-aminopropanoylamino)ethyl]-4-[[3-[2,3-difluoro-4-[(5-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 150542302) is N-[2-(3-aminopropanoylamino)ethyl]-4-[[3-[2,3-difluoro-4-[(5-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

What is the SMILES notation for N-[2-(3-aminopropanoylamino)ethyl]-4-[[3-[2,3-difluoro-4-[(5-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The canonical SMILES for N-[2-(3-aminopropanoylamino)ethyl]-4-[[3-[2,3-difluoro-4-[(5-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is CCc1cc(Nc2nccn3c(-c4ccc(Oc5ccc(F)cn5)c(F)c4F)cnc23)ccc1C(=O)NCCNC(=O)CCN.

What is the InChIKey of N-[2-(3-aminopropanoylamino)ethyl]-4-[[3-[2,3-difluoro-4-[(5-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The InChIKey is IGDFWNJOYSWDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O3/c1-2-18-15-20(4-5-21(18)31(44)38-12-11-36-25(43)9-10-35)41-29-30-40-17-23(42(30)14-13-37-29)22-6-7-24(28(34)27(22)33)45-26-8-3-19(32)16-39-26/h3-8,13-17H,2,9-12,35H2,1H3,(H,36,43)(H,37,41)(H,38,44).

What are the key properties of N-[2-(3-aminopropanoylamino)ethyl]-4-[[3-[2,3-difluoro-4-[(5-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

N-[2-(3-aminopropanoylamino)ethyl]-4-[[3-[2,3-difluoro-4-[(5-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 618.62 g/mol, XLogP of 4.50, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-aminopropanoylamino)ethyl]-4-[[3-[2,3-difluoro-4-[(5-fluoro-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 150542302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).