1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2,2-dimethylbutan-1-one

C24H25ClF2N4O — CID 58179051

IUPAC1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C24H25ClF2N4O/c1-4-24(2,3)23(32)30-11-12-31-20(14-30)29-21(15-5-7-16(26)8-6-15)22(31)28-17-9-10-18(25)19(27)13-17/h5-10,13,28H,4,11-12,14H2,1-3H3
InChIKeyDBGIMYWELXARRN-UHFFFAOYSA-N
MW458.94 g/mol
LogP6.00
Rot. Bonds5

About 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2,2-dimethylbutan-1-one

1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2,2-dimethylbutan-1-one (PubChem CID 58179051) has the molecular formula C24H25ClF2N4O and a molecular weight of 458.94 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2,2-dimethylbutan-1-one
PubChem CID58179051
Molecular FormulaC24H25ClF2N4O
Molecular Weight458.94 g/mol
Exact Mass458.17
IUPAC Name1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C24H25ClF2N4O/c1-4-24(2,3)23(32)30-11-12-31-20(14-30)29-21(15-5-7-16(26)8-6-15)22(31)28-17-9-10-18(25)19(27)13-17/h5-10,13,28H,4,11-12,14H2,1-3H3
InChIKeyDBGIMYWELXARRN-UHFFFAOYSA-N
XLogP6.00
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.94
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2,2-dimethylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2,2-dimethylbutan-1-one?
The IUPAC name of 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2,2-dimethylbutan-1-one (CID 58179051) is 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2,2-dimethylbutan-1-one?
The InChIKey is DBGIMYWELXARRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O/c1-4-24(2,3)23(32)30-11-12-31-20(14-30)29-21(15-5-7-16(26)8-6-15)22(31)28-17-9-10-18(25)19(27)13-17/h5-10,13,28H,4,11-12,14H2,1-3H3.
What are the key properties of 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2,2-dimethylbutan-1-one?
1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2,2-dimethylbutan-1-one has a molecular weight of 458.94 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 58179051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).