1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]decane-1,7-dione

C28H30F3N5O2 — CID 168822483

IUPAC1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]decane-1,7-dione
SMILESCCCC(=O)CCCCCC(=O)c1ccc(Nc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)cc1C
InChIInChI=1S/C28H30F3N5O2/c1-3-7-20(37)8-5-4-6-9-24(38)21-11-10-19(16-18(21)2)35-26-27-34-17-23(36(27)15-14-33-26)22-12-13-32-25(22)28(29,30)31/h10-12,14-17H,3-9,13H2,1-2H3,(H,33,35)
InChIKeyJNQXWSDUDIHSOV-UHFFFAOYSA-N
MW525.58 g/mol
LogP6.68
Rot. Bonds12

About 1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]decane-1,7-dione

1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]decane-1,7-dione (PubChem CID 168822483) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]decane-1,7-dione.

Molecular Properties

Compound Name1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]decane-1,7-dione
PubChem CID168822483
Molecular FormulaC28H30F3N5O2
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC Name1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]decane-1,7-dione
SMILESCCCC(=O)CCCCCC(=O)c1ccc(Nc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)cc1C
InChIInChI=1S/C28H30F3N5O2/c1-3-7-20(37)8-5-4-6-9-24(38)21-11-10-19(16-18(21)2)35-26-27-34-17-23(36(27)15-14-33-26)22-12-13-32-25(22)28(29,30)31/h10-12,14-17H,3-9,13H2,1-2H3,(H,33,35)
InChIKeyJNQXWSDUDIHSOV-UHFFFAOYSA-N
XLogP6.68
TPSA88.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]decane-1,7-dione?
The IUPAC name of 1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]decane-1,7-dione (CID 168822483) is 1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]decane-1,7-dione.
What is the SMILES notation for 1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]decane-1,7-dione?
The canonical SMILES for 1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]decane-1,7-dione is CCCC(=O)CCCCCC(=O)c1ccc(Nc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)cc1C.
What is the InChIKey of 1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]decane-1,7-dione?
The InChIKey is JNQXWSDUDIHSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-3-7-20(37)8-5-4-6-9-24(38)21-11-10-19(16-18(21)2)35-26-27-34-17-23(36(27)15-14-33-26)22-12-13-32-25(22)28(29,30)31/h10-12,14-17H,3-9,13H2,1-2H3,(H,33,35).
What are the key properties of 1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]decane-1,7-dione?
1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]decane-1,7-dione has a molecular weight of 525.58 g/mol, XLogP of 6.68, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]decane-1,7-dione is sourced from PubChem (CID 168822483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).