[(2R)-1-[[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate

C27H26F4N4O4 — CID 67207499

IUPAC[(2R)-1-[[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate
SMILESCc1nc(N)ccc1CNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc1ccccc1)OC(=O)C(F)(F)F
InChIInChI=1S/C27H26F4N4O4/c1-16-19(9-12-23(32)34-16)15-33-24(36)21(13-18-7-10-20(28)11-8-18)35-25(37)22(39-26(38)27(29,30)31)14-17-5-3-2-4-6-17/h2-12,21-22H,13-15H2,1H3,(H2,32,34)(H,33,36)(H,35,37)/t21-,22+/m0/s1
InChIKeyREJBEIKGOYNWIA-FCHUYYIVSA-N
MW546.52 g/mol
LogP3.17
Rot. Bonds10

About [(2R)-1-[[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate

[(2R)-1-[[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 67207499) has the molecular formula C27H26F4N4O4 and a molecular weight of 546.52 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate
PubChem CID67207499
Molecular FormulaC27H26F4N4O4
Molecular Weight546.52 g/mol
Exact Mass546.19
IUPAC Name[(2R)-1-[[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate
SMILESCc1nc(N)ccc1CNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc1ccccc1)OC(=O)C(F)(F)F
InChIInChI=1S/C27H26F4N4O4/c1-16-19(9-12-23(32)34-16)15-33-24(36)21(13-18-7-10-20(28)11-8-18)35-25(37)22(39-26(38)27(29,30)31)14-17-5-3-2-4-6-17/h2-12,21-22H,13-15H2,1H3,(H2,32,34)(H,33,36)(H,35,37)/t21-,22+/m0/s1
InChIKeyREJBEIKGOYNWIA-FCHUYYIVSA-N
XLogP3.17
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.52
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R)-1-[[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate (CID 67207499) is [(2R)-1-[[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R)-1-[[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R)-1-[[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate is Cc1nc(N)ccc1CNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc1ccccc1)OC(=O)C(F)(F)F.
What is the InChIKey of [(2R)-1-[[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is REJBEIKGOYNWIA-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H26F4N4O4/c1-16-19(9-12-23(32)34-16)15-33-24(36)21(13-18-7-10-20(28)11-8-18)35-25(37)22(39-26(38)27(29,30)31)14-17-5-3-2-4-6-17/h2-12,21-22H,13-15H2,1H3,(H2,32,34)(H,33,36)(H,35,37)/t21-,22+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate?
[(2R)-1-[[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 546.52 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67207499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).