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

C32H35FN6O2 — CID 58178983

IUPACN-[4-[(2S)-2-amino-3-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C[C@H](N)C(=O)N2CCn3c(nc(-c4ccc(F)cc4)c3Nc3ccc(C)cc3)C2)cc1
InChIInChI=1S/C32H35FN6O2/c1-3-4-29(40)35-25-15-7-22(8-16-25)19-27(34)32(41)38-17-18-39-28(20-38)37-30(23-9-11-24(33)12-10-23)31(39)36-26-13-5-21(2)6-14-26/h5-16,27,36H,3-4,17-20,34H2,1-2H3,(H,35,40)/t27-/m0/s1
InChIKeyUXXOBPVDONEYFR-MHZLTWQESA-N
MW554.67 g/mol
LogP5.39
Rot. Bonds9

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

N-[4-[(2S)-2-amino-3-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]phenyl]butanamide (PubChem CID 58178983) has the molecular formula C32H35FN6O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is N-[4-[(2S)-2-amino-3-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-amino-3-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]phenyl]butanamide
PubChem CID58178983
Molecular FormulaC32H35FN6O2
Molecular Weight554.67 g/mol
Exact Mass554.28
IUPAC NameN-[4-[(2S)-2-amino-3-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C[C@H](N)C(=O)N2CCn3c(nc(-c4ccc(F)cc4)c3Nc3ccc(C)cc3)C2)cc1
InChIInChI=1S/C32H35FN6O2/c1-3-4-29(40)35-25-15-7-22(8-16-25)19-27(34)32(41)38-17-18-39-28(20-38)37-30(23-9-11-24(33)12-10-23)31(39)36-26-13-5-21(2)6-14-26/h5-16,27,36H,3-4,17-20,34H2,1-2H3,(H,35,40)/t27-/m0/s1
InChIKeyUXXOBPVDONEYFR-MHZLTWQESA-N
XLogP5.39
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-amino-3-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]phenyl]butanamide?
The IUPAC name of N-[4-[(2S)-2-amino-3-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]phenyl]butanamide (CID 58178983) is N-[4-[(2S)-2-amino-3-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[(2S)-2-amino-3-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]phenyl]butanamide?
The canonical SMILES for N-[4-[(2S)-2-amino-3-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]phenyl]butanamide is CCCC(=O)Nc1ccc(C[C@H](N)C(=O)N2CCn3c(nc(-c4ccc(F)cc4)c3Nc3ccc(C)cc3)C2)cc1.
What is the InChIKey of N-[4-[(2S)-2-amino-3-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]phenyl]butanamide?
The InChIKey is UXXOBPVDONEYFR-MHZLTWQESA-N. The full InChI is InChI=1S/C32H35FN6O2/c1-3-4-29(40)35-25-15-7-22(8-16-25)19-27(34)32(41)38-17-18-39-28(20-38)37-30(23-9-11-24(33)12-10-23)31(39)36-26-13-5-21(2)6-14-26/h5-16,27,36H,3-4,17-20,34H2,1-2H3,(H,35,40)/t27-/m0/s1.
What are the key properties of N-[4-[(2S)-2-amino-3-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]phenyl]butanamide?
N-[4-[(2S)-2-amino-3-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]phenyl]butanamide has a molecular weight of 554.67 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-amino-3-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]phenyl]butanamide is sourced from PubChem (CID 58178983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).