1-[(1S,3S)-3-methylcyclopentyl]-2-[4-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclohexyl]ethanone

C35H39F3N4O2 — CID 168822475

About 1-[(1S,3S)-3-methylcyclopentyl]-2-[4-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclohexyl]ethanone

1-[(1S,3S)-3-methylcyclopentyl]-2-[4-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclohexyl]ethanone (PubChem CID 168822475) has the molecular formula C35H39F3N4O2 and a molecular weight of 604.72 g/mol. Its IUPAC name is 1-[(1S,3S)-3-methylcyclopentyl]-2-[4-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclohexyl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S,3S)-3-methylcyclopentyl]-2-[4-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclohexyl]ethanone
• PubChem CID: 168822475
• Molecular Formula: C35H39F3N4O2
• Molecular Weight: 604.72 g/mol
• Exact Mass: 604.30
• IUPAC Name: 1-[(1S,3S)-3-methylcyclopentyl]-2-[4-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclohexyl]ethanone
• SMILES: Cc1cc(Cc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)ccc1C(=O)CC1CCC(CC(=O)[C@H]2CC[C@H](C)C2)CC1
• InChI: InChI=1S/C35H39F3N4O2/c1-21-3-9-26(15-21)31(43)18-23-4-6-24(7-5-23)19-32(44)27-10-8-25(16-22(27)2)17-29-34-41-20-30(42(34)14-13-39-29)28-11-12-40-33(28)35(36,37)38/h8,10-11,13-14,16,20-21,23-24,26H,3-7,9,12,15,17-19H2,1-2H3/t21-,23?,24?,26-/m0/s1
• InChIKey: ZIFBEAJCHANQTH-NEWORGRISA-N
• XLogP: 7.80
• TPSA: 76.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.72
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-methylcyclopentyl]-2-[4-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclohexyl]ethanone?

The IUPAC name of 1-[(1S,3S)-3-methylcyclopentyl]-2-[4-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclohexyl]ethanone (CID 168822475) is 1-[(1S,3S)-3-methylcyclopentyl]-2-[4-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclohexyl]ethanone.

What is the SMILES notation for 1-[(1S,3S)-3-methylcyclopentyl]-2-[4-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclohexyl]ethanone?

The canonical SMILES for 1-[(1S,3S)-3-methylcyclopentyl]-2-[4-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclohexyl]ethanone is Cc1cc(Cc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)ccc1C(=O)CC1CCC(CC(=O)[C@H]2CC[C@H](C)C2)CC1.

What is the InChIKey of 1-[(1S,3S)-3-methylcyclopentyl]-2-[4-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclohexyl]ethanone?

The InChIKey is ZIFBEAJCHANQTH-NEWORGRISA-N. The full InChI is InChI=1S/C35H39F3N4O2/c1-21-3-9-26(15-21)31(43)18-23-4-6-24(7-5-23)19-32(44)27-10-8-25(16-22(27)2)17-29-34-41-20-30(42(34)14-13-39-29)28-11-12-40-33(28)35(36,37)38/h8,10-11,13-14,16,20-21,23-24,26H,3-7,9,12,15,17-19H2,1-2H3/t21-,23?,24?,26-/m0/s1.

What are the key properties of 1-[(1S,3S)-3-methylcyclopentyl]-2-[4-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclohexyl]ethanone?

1-[(1S,3S)-3-methylcyclopentyl]-2-[4-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclohexyl]ethanone has a molecular weight of 604.72 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3S)-3-methylcyclopentyl]-2-[4-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclohexyl]ethanone is sourced from PubChem (CID 168822475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).