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

C33H35F3N4O2 — CID 168822328

IUPAC1-[(1S,3S)-3-methylcyclopentyl]-2-[3-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclobutyl]ethanone
SMILESCc1cc(Cc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)ccc1C(=O)CC1CC(CC(=O)[C@H]2CC[C@H](C)C2)C1
InChIInChI=1S/C33H35F3N4O2/c1-19-3-5-24(11-19)29(41)16-22-13-23(14-22)17-30(42)25-6-4-21(12-20(25)2)15-27-32-39-18-28(40(32)10-9-37-27)26-7-8-38-31(26)33(34,35)36/h4,6-7,9-10,12,18-19,22-24H,3,5,8,11,13-17H2,1-2H3/t19-,22?,23?,24-/m0/s1
InChIKeyYTDCDWITWTZXFE-LTKAXEJJSA-N
MW576.66 g/mol
LogP7.02
Rot. Bonds9

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

1-[(1S,3S)-3-methylcyclopentyl]-2-[3-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclobutyl]ethanone (PubChem CID 168822328) has the molecular formula C33H35F3N4O2 and a molecular weight of 576.66 g/mol. Its IUPAC name is 1-[(1S,3S)-3-methylcyclopentyl]-2-[3-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclobutyl]ethanone.

Molecular Properties

Compound Name1-[(1S,3S)-3-methylcyclopentyl]-2-[3-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclobutyl]ethanone
PubChem CID168822328
Molecular FormulaC33H35F3N4O2
Molecular Weight576.66 g/mol
Exact Mass576.27
IUPAC Name1-[(1S,3S)-3-methylcyclopentyl]-2-[3-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclobutyl]ethanone
SMILESCc1cc(Cc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)ccc1C(=O)CC1CC(CC(=O)[C@H]2CC[C@H](C)C2)C1
InChIInChI=1S/C33H35F3N4O2/c1-19-3-5-24(11-19)29(41)16-22-13-23(14-22)17-30(42)25-6-4-21(12-20(25)2)15-27-32-39-18-28(40(32)10-9-37-27)26-7-8-38-31(26)33(34,35)36/h4,6-7,9-10,12,18-19,22-24H,3,5,8,11,13-17H2,1-2H3/t19-,22?,23?,24-/m0/s1
InChIKeyYTDCDWITWTZXFE-LTKAXEJJSA-N
XLogP7.02
TPSA76.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-methylcyclopentyl]-2-[3-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclobutyl]ethanone?
The IUPAC name of 1-[(1S,3S)-3-methylcyclopentyl]-2-[3-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclobutyl]ethanone (CID 168822328) is 1-[(1S,3S)-3-methylcyclopentyl]-2-[3-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclobutyl]ethanone.
What is the SMILES notation for 1-[(1S,3S)-3-methylcyclopentyl]-2-[3-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclobutyl]ethanone?
The canonical SMILES for 1-[(1S,3S)-3-methylcyclopentyl]-2-[3-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclobutyl]ethanone is Cc1cc(Cc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)ccc1C(=O)CC1CC(CC(=O)[C@H]2CC[C@H](C)C2)C1.
What is the InChIKey of 1-[(1S,3S)-3-methylcyclopentyl]-2-[3-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclobutyl]ethanone?
The InChIKey is YTDCDWITWTZXFE-LTKAXEJJSA-N. The full InChI is InChI=1S/C33H35F3N4O2/c1-19-3-5-24(11-19)29(41)16-22-13-23(14-22)17-30(42)25-6-4-21(12-20(25)2)15-27-32-39-18-28(40(32)10-9-37-27)26-7-8-38-31(26)33(34,35)36/h4,6-7,9-10,12,18-19,22-24H,3,5,8,11,13-17H2,1-2H3/t19-,22?,23?,24-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-methylcyclopentyl]-2-[3-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclobutyl]ethanone?
1-[(1S,3S)-3-methylcyclopentyl]-2-[3-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclobutyl]ethanone has a molecular weight of 576.66 g/mol, XLogP of 7.02, 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-[3-[2-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]phenyl]-2-oxoethyl]cyclobutyl]ethanone is sourced from PubChem (CID 168822328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).