(2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-2-phenylethanone

C27H25FN4O2 — CID 58179384

IUPAC(2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-2-phenylethanone
SMILESCc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@@H](O)c2ccccc2)C3)cc1
InChIInChI=1S/C27H25FN4O2/c1-18-7-13-22(14-8-18)29-26-24(19-9-11-21(28)12-10-19)30-23-17-31(15-16-32(23)26)27(34)25(33)20-5-3-2-4-6-20/h2-14,25,29,33H,15-17H2,1H3/t25-/m0/s1
InChIKeyXNGVAYMYIYZQDA-VWLOTQADSA-N
MW456.52 g/mol
LogP4.82
Rot. Bonds5

About (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-2-phenylethanone

(2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-2-phenylethanone (PubChem CID 58179384) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name(2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-2-phenylethanone
PubChem CID58179384
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name(2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-2-phenylethanone
SMILESCc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@@H](O)c2ccccc2)C3)cc1
InChIInChI=1S/C27H25FN4O2/c1-18-7-13-22(14-8-18)29-26-24(19-9-11-21(28)12-10-19)30-23-17-31(15-16-32(23)26)27(34)25(33)20-5-3-2-4-6-20/h2-14,25,29,33H,15-17H2,1H3/t25-/m0/s1
InChIKeyXNGVAYMYIYZQDA-VWLOTQADSA-N
XLogP4.82
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-2-phenylethanone (CID 58179384) is (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-2-phenylethanone is Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@@H](O)c2ccccc2)C3)cc1.
What is the InChIKey of (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is XNGVAYMYIYZQDA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-18-7-13-22(14-8-18)29-26-24(19-9-11-21(28)12-10-19)30-23-17-31(15-16-32(23)26)27(34)25(33)20-5-3-2-4-6-20/h2-14,25,29,33H,15-17H2,1H3/t25-/m0/s1.
What are the key properties of (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-2-phenylethanone?
(2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 456.52 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 58179384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).