[2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-6-benzamido-5-cyano-2-pyridinyl]-5-methoxyphenyl] 2,2,2-trifluoroacetate

C31H24F3N5O5 — CID 91127227

IUPAC[2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-6-benzamido-5-cyano-2-pyridinyl]-5-methoxyphenyl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(-c2cc(-c3cccc(N[C@](C)(N)C=O)c3)c(C#N)c(NC(=O)c3ccccc3)n2)c(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C31H24F3N5O5/c1-30(36,17-40)39-20-10-6-9-19(13-20)23-15-25(22-12-11-21(43-2)14-26(22)44-29(42)31(32,33)34)37-27(24(23)16-35)38-28(41)18-7-4-3-5-8-18/h3-15,17,39H,36H2,1-2H3,(H,37,38,41)/t30-/m0/s1
InChIKeyGULFCSCQJUCZPZ-PMERELPUSA-N
MW603.56 g/mol
LogP5.30
Rot. Bonds9

About [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-6-benzamido-5-cyano-2-pyridinyl]-5-methoxyphenyl] 2,2,2-trifluoroacetate

[2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-6-benzamido-5-cyano-2-pyridinyl]-5-methoxyphenyl] 2,2,2-trifluoroacetate (PubChem CID 91127227) has the molecular formula C31H24F3N5O5 and a molecular weight of 603.56 g/mol. Its IUPAC name is [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-6-benzamido-5-cyano-2-pyridinyl]-5-methoxyphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-6-benzamido-5-cyano-2-pyridinyl]-5-methoxyphenyl] 2,2,2-trifluoroacetate
PubChem CID91127227
Molecular FormulaC31H24F3N5O5
Molecular Weight603.56 g/mol
Exact Mass603.17
IUPAC Name[2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-6-benzamido-5-cyano-2-pyridinyl]-5-methoxyphenyl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(-c2cc(-c3cccc(N[C@](C)(N)C=O)c3)c(C#N)c(NC(=O)c3ccccc3)n2)c(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C31H24F3N5O5/c1-30(36,17-40)39-20-10-6-9-19(13-20)23-15-25(22-12-11-21(43-2)14-26(22)44-29(42)31(32,33)34)37-27(24(23)16-35)38-28(41)18-7-4-3-5-8-18/h3-15,17,39H,36H2,1-2H3,(H,37,38,41)/t30-/m0/s1
InChIKeyGULFCSCQJUCZPZ-PMERELPUSA-N
XLogP5.30
TPSA156.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.56
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-6-benzamido-5-cyano-2-pyridinyl]-5-methoxyphenyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-6-benzamido-5-cyano-2-pyridinyl]-5-methoxyphenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-6-benzamido-5-cyano-2-pyridinyl]-5-methoxyphenyl] 2,2,2-trifluoroacetate (CID 91127227) is [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-6-benzamido-5-cyano-2-pyridinyl]-5-methoxyphenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-6-benzamido-5-cyano-2-pyridinyl]-5-methoxyphenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-6-benzamido-5-cyano-2-pyridinyl]-5-methoxyphenyl] 2,2,2-trifluoroacetate is COc1ccc(-c2cc(-c3cccc(N[C@](C)(N)C=O)c3)c(C#N)c(NC(=O)c3ccccc3)n2)c(OC(=O)C(F)(F)F)c1.
What is the InChIKey of [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-6-benzamido-5-cyano-2-pyridinyl]-5-methoxyphenyl] 2,2,2-trifluoroacetate?
The InChIKey is GULFCSCQJUCZPZ-PMERELPUSA-N. The full InChI is InChI=1S/C31H24F3N5O5/c1-30(36,17-40)39-20-10-6-9-19(13-20)23-15-25(22-12-11-21(43-2)14-26(22)44-29(42)31(32,33)34)37-27(24(23)16-35)38-28(41)18-7-4-3-5-8-18/h3-15,17,39H,36H2,1-2H3,(H,37,38,41)/t30-/m0/s1.
What are the key properties of [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-6-benzamido-5-cyano-2-pyridinyl]-5-methoxyphenyl] 2,2,2-trifluoroacetate?
[2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-6-benzamido-5-cyano-2-pyridinyl]-5-methoxyphenyl] 2,2,2-trifluoroacetate has a molecular weight of 603.56 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-6-benzamido-5-cyano-2-pyridinyl]-5-methoxyphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91127227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).