1-[(2S,3R)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C38H42F3N5O4 — CID 24956024

IUPAC1-[(2S,3R)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3ccc(Nc4cc(-c5ccccc5)ncn4)cc3)N3CCCC3=O)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H41N5O2.C2HF3O2/c1-25(2)28-10-6-11-29(21-28)36(17-18-36)39-23-33(42)32(41-19-7-12-35(41)43)20-26-13-15-30(16-14-26)40-34-22-31(37-24-38-34)27-8-4-3-5-9-27;3-2(4,5)1(6)7/h3-6,8-11,13-16,21-22,24-25,32-33,39,42H,7,12,17-20,23H2,1-2H3,(H,37,38,40);(H,6,7)/t32-,33+;/m0./s1
InChIKeyRRKLYHWUWDCYPQ-XWIRJDCTSA-N
MW689.78 g/mol
LogP6.82
Rot. Bonds12

About 1-[(2S,3R)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[(2S,3R)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 24956024) has the molecular formula C38H42F3N5O4 and a molecular weight of 689.78 g/mol. Its IUPAC name is 1-[(2S,3R)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2S,3R)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID24956024
Molecular FormulaC38H42F3N5O4
Molecular Weight689.78 g/mol
Exact Mass689.32
IUPAC Name1-[(2S,3R)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3ccc(Nc4cc(-c5ccccc5)ncn4)cc3)N3CCCC3=O)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H41N5O2.C2HF3O2/c1-25(2)28-10-6-11-29(21-28)36(17-18-36)39-23-33(42)32(41-19-7-12-35(41)43)20-26-13-15-30(16-14-26)40-34-22-31(37-24-38-34)27-8-4-3-5-9-27;3-2(4,5)1(6)7/h3-6,8-11,13-16,21-22,24-25,32-33,39,42H,7,12,17-20,23H2,1-2H3,(H,37,38,40);(H,6,7)/t32-,33+;/m0./s1
InChIKeyRRKLYHWUWDCYPQ-XWIRJDCTSA-N
XLogP6.82
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.78
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(2S,3R)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2S,3R)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 24956024) is 1-[(2S,3R)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2S,3R)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2S,3R)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is CC(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3ccc(Nc4cc(-c5ccccc5)ncn4)cc3)N3CCCC3=O)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S,3R)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is RRKLYHWUWDCYPQ-XWIRJDCTSA-N. The full InChI is InChI=1S/C36H41N5O2.C2HF3O2/c1-25(2)28-10-6-11-29(21-28)36(17-18-36)39-23-33(42)32(41-19-7-12-35(41)43)20-26-13-15-30(16-14-26)40-34-22-31(37-24-38-34)27-8-4-3-5-9-27;3-2(4,5)1(6)7/h3-6,8-11,13-16,21-22,24-25,32-33,39,42H,7,12,17-20,23H2,1-2H3,(H,37,38,40);(H,6,7)/t32-,33+;/m0./s1.
What are the key properties of 1-[(2S,3R)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[(2S,3R)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 689.78 g/mol, XLogP of 6.82, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24956024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).