2,2,2-trifluoro-N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide

C34H36F3N5O2 — CID 87543614

IUPAC2,2,2-trifluoro-N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
SMILESCC(C)c1cccc(C2(NC[C@H](O)[C@H](Cc3ccc(Nc4cc(-c5ccccc5)ncn4)cc3)NC(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C34H36F3N5O2/c1-22(2)25-9-6-10-26(18-25)33(15-16-33)40-20-30(43)29(42-32(44)34(35,36)37)17-23-11-13-27(14-12-23)41-31-19-28(38-21-39-31)24-7-4-3-5-8-24/h3-14,18-19,21-22,29-30,40,43H,15-17,20H2,1-2H3,(H,42,44)(H,38,39,41)/t29-,30-/m0/s1
InChIKeyZHFMYCRSHJYUFE-KYJUHHDHSA-N
MW603.69 g/mol
LogP6.24
Rot. Bonds12

About 2,2,2-trifluoro-N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide

2,2,2-trifluoro-N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide (PubChem CID 87543614) has the molecular formula C34H36F3N5O2 and a molecular weight of 603.69 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
PubChem CID87543614
Molecular FormulaC34H36F3N5O2
Molecular Weight603.69 g/mol
Exact Mass603.28
IUPAC Name2,2,2-trifluoro-N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
SMILESCC(C)c1cccc(C2(NC[C@H](O)[C@H](Cc3ccc(Nc4cc(-c5ccccc5)ncn4)cc3)NC(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C34H36F3N5O2/c1-22(2)25-9-6-10-26(18-25)33(15-16-33)40-20-30(43)29(42-32(44)34(35,36)37)17-23-11-13-27(14-12-23)41-31-19-28(38-21-39-31)24-7-4-3-5-8-24/h3-14,18-19,21-22,29-30,40,43H,15-17,20H2,1-2H3,(H,42,44)(H,38,39,41)/t29-,30-/m0/s1
InChIKeyZHFMYCRSHJYUFE-KYJUHHDHSA-N
XLogP6.24
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoro-N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide (CID 87543614) is 2,2,2-trifluoro-N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide is CC(C)c1cccc(C2(NC[C@H](O)[C@H](Cc3ccc(Nc4cc(-c5ccccc5)ncn4)cc3)NC(=O)C(F)(F)F)CC2)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide?
The InChIKey is ZHFMYCRSHJYUFE-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H36F3N5O2/c1-22(2)25-9-6-10-26(18-25)33(15-16-33)40-20-30(43)29(42-32(44)34(35,36)37)17-23-11-13-27(14-12-23)41-31-19-28(38-21-39-31)24-7-4-3-5-8-24/h3-14,18-19,21-22,29-30,40,43H,15-17,20H2,1-2H3,(H,42,44)(H,38,39,41)/t29-,30-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide?
2,2,2-trifluoro-N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide has a molecular weight of 603.69 g/mol, XLogP of 6.24, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 87543614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).