N'-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]propanediamide

C31H30FN7O4 — CID 59852956

IUPACN'-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]propanediamide
SMILESNC(=O)[C@H](NC(=O)CC(=O)Nc1ccc(Oc2ccncc2-c2ccc(N3CCNCC3)nc2)c(F)c1)c1ccccc1
InChIInChI=1S/C31H30FN7O4/c32-24-16-22(37-28(40)17-29(41)38-30(31(33)42)20-4-2-1-3-5-20)7-8-26(24)43-25-10-11-35-19-23(25)21-6-9-27(36-18-21)39-14-12-34-13-15-39/h1-11,16,18-19,30,34H,12-15,17H2,(H2,33,42)(H,37,40)(H,38,41)/t30-/m1/s1
InChIKeyUJRKGMPGESWGDD-SSEXGKCCSA-N
MW583.62 g/mol
LogP3.16
Rot. Bonds10

About N'-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]propanediamide

N'-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]propanediamide (PubChem CID 59852956) has the molecular formula C31H30FN7O4 and a molecular weight of 583.62 g/mol. Its IUPAC name is N'-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]propanediamide.

Molecular Properties

Compound NameN'-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]propanediamide
PubChem CID59852956
Molecular FormulaC31H30FN7O4
Molecular Weight583.62 g/mol
Exact Mass583.23
IUPAC NameN'-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]propanediamide
SMILESNC(=O)[C@H](NC(=O)CC(=O)Nc1ccc(Oc2ccncc2-c2ccc(N3CCNCC3)nc2)c(F)c1)c1ccccc1
InChIInChI=1S/C31H30FN7O4/c32-24-16-22(37-28(40)17-29(41)38-30(31(33)42)20-4-2-1-3-5-20)7-8-26(24)43-25-10-11-35-19-23(25)21-6-9-27(36-18-21)39-14-12-34-13-15-39/h1-11,16,18-19,30,34H,12-15,17H2,(H2,33,42)(H,37,40)(H,38,41)/t30-/m1/s1
InChIKeyUJRKGMPGESWGDD-SSEXGKCCSA-N
XLogP3.16
TPSA151.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.62
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]propanediamide?
The IUPAC name of N'-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]propanediamide (CID 59852956) is N'-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]propanediamide.
What is the SMILES notation for N'-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]propanediamide?
The canonical SMILES for N'-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]propanediamide is NC(=O)[C@H](NC(=O)CC(=O)Nc1ccc(Oc2ccncc2-c2ccc(N3CCNCC3)nc2)c(F)c1)c1ccccc1.
What is the InChIKey of N'-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]propanediamide?
The InChIKey is UJRKGMPGESWGDD-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H30FN7O4/c32-24-16-22(37-28(40)17-29(41)38-30(31(33)42)20-4-2-1-3-5-20)7-8-26(24)43-25-10-11-35-19-23(25)21-6-9-27(36-18-21)39-14-12-34-13-15-39/h1-11,16,18-19,30,34H,12-15,17H2,(H2,33,42)(H,37,40)(H,38,41)/t30-/m1/s1.
What are the key properties of N'-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]propanediamide?
N'-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]propanediamide has a molecular weight of 583.62 g/mol, XLogP of 3.16, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]propanediamide is sourced from PubChem (CID 59852956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).