(3S)-3-amino-4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-oxo-N-propylbutanamide

C26H31FN6O2 — CID 58179349

IUPAC(3S)-3-amino-4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-oxo-N-propylbutanamide
SMILESCCCNC(=O)C[C@H](N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(C)cc2)C1
InChIInChI=1S/C26H31FN6O2/c1-3-12-29-23(34)15-21(28)26(35)32-13-14-33-22(16-32)31-24(18-6-8-19(27)9-7-18)25(33)30-20-10-4-17(2)5-11-20/h4-11,21,30H,3,12-16,28H2,1-2H3,(H,29,34)/t21-/m0/s1
InChIKeyVHEXKCHVKZTOOD-NRFANRHFSA-N
MW478.57 g/mol
LogP3.33
Rot. Bonds8

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

(3S)-3-amino-4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-oxo-N-propylbutanamide (PubChem CID 58179349) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is (3S)-3-amino-4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-oxo-N-propylbutanamide.

Molecular Properties

Compound Name(3S)-3-amino-4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-oxo-N-propylbutanamide
PubChem CID58179349
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name(3S)-3-amino-4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-oxo-N-propylbutanamide
SMILESCCCNC(=O)C[C@H](N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(C)cc2)C1
InChIInChI=1S/C26H31FN6O2/c1-3-12-29-23(34)15-21(28)26(35)32-13-14-33-22(16-32)31-24(18-6-8-19(27)9-7-18)25(33)30-20-10-4-17(2)5-11-20/h4-11,21,30H,3,12-16,28H2,1-2H3,(H,29,34)/t21-/m0/s1
InChIKeyVHEXKCHVKZTOOD-NRFANRHFSA-N
XLogP3.33
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-amino-4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-oxo-N-propylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-oxo-N-propylbutanamide?
The IUPAC name of (3S)-3-amino-4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-oxo-N-propylbutanamide (CID 58179349) is (3S)-3-amino-4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-oxo-N-propylbutanamide.
What is the SMILES notation for (3S)-3-amino-4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-oxo-N-propylbutanamide?
The canonical SMILES for (3S)-3-amino-4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-oxo-N-propylbutanamide is CCCNC(=O)C[C@H](N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(C)cc2)C1.
What is the InChIKey of (3S)-3-amino-4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-oxo-N-propylbutanamide?
The InChIKey is VHEXKCHVKZTOOD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-3-12-29-23(34)15-21(28)26(35)32-13-14-33-22(16-32)31-24(18-6-8-19(27)9-7-18)25(33)30-20-10-4-17(2)5-11-20/h4-11,21,30H,3,12-16,28H2,1-2H3,(H,29,34)/t21-/m0/s1.
What are the key properties of (3S)-3-amino-4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-oxo-N-propylbutanamide?
(3S)-3-amino-4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-oxo-N-propylbutanamide has a molecular weight of 478.57 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-oxo-N-propylbutanamide is sourced from PubChem (CID 58179349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).