N-[1-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclopropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

C32H38F2N8O3 — CID 154943019

About N-[1-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclopropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

N-[1-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclopropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 154943019) has the molecular formula C32H38F2N8O3 and a molecular weight of 620.71 g/mol. Its IUPAC name is N-[1-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclopropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

• Compound Name: N-[1-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclopropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• PubChem CID: 154943019
• Molecular Formula: C32H38F2N8O3
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.30
• IUPAC Name: N-[1-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclopropyl]-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)NC1(CNC(=O)[C@@H](N)CCCCN)CC1
• InChI: InChI=1S/C32H38F2N8O3/c1-3-19-16-20(7-8-21(19)30(43)41-32(11-12-32)18-39-31(44)23(36)6-4-5-13-35)40-28-29-38-17-24(42(29)15-14-37-28)22-9-10-25(45-2)27(34)26(22)33/h7-10,14-17,23H,3-6,11-13,18,35-36H2,1-2H3,(H,37,40)(H,39,44)(H,41,43)/t23-/m0/s1
• InChIKey: RKTYPMUHDVYIDS-QHCPKHFHSA-N
• XLogP: 3.82
• TPSA: 161.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	5
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-[1-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclopropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The IUPAC name of N-[1-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclopropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 154943019) is N-[1-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclopropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

What is the SMILES notation for N-[1-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclopropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The canonical SMILES for N-[1-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclopropyl]-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)NC1(CNC(=O)[C@@H](N)CCCCN)CC1.

What is the InChIKey of N-[1-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclopropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The InChIKey is RKTYPMUHDVYIDS-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H38F2N8O3/c1-3-19-16-20(7-8-21(19)30(43)41-32(11-12-32)18-39-31(44)23(36)6-4-5-13-35)40-28-29-38-17-24(42(29)15-14-37-28)22-9-10-25(45-2)27(34)26(22)33/h7-10,14-17,23H,3-6,11-13,18,35-36H2,1-2H3,(H,37,40)(H,39,44)(H,41,43)/t23-/m0/s1.

What are the key properties of N-[1-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclopropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

N-[1-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclopropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 620.71 g/mol, XLogP of 3.82, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]cyclopropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 154943019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).