(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-phenylpropyl]propanamide

C25H23ClF3N5O3 — CID 129078174

IUPAC(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-phenylpropyl]propanamide
SMILESCNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)N[C@@H](c2ccccc2)[C@@H](O)C(F)(F)F)C3)n1
InChIInChI=1S/C25H23ClF3N5O3/c1-13(22(36)32-20(21(35)25(27,28)29)14-6-4-3-5-7-14)34-12-16-9-8-15(10-17(16)23(34)37)19-18(26)11-31-24(30-2)33-19/h3-11,13,20-21,35H,12H2,1-2H3,(H,32,36)(H,30,31,33)/t13-,20+,21-/m1/s1
InChIKeyUBZIREVUVUFLAZ-HBUDHLSFSA-N
MW533.94 g/mol
LogP3.96
Rot. Bonds7

About (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-phenylpropyl]propanamide

(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-phenylpropyl]propanamide (PubChem CID 129078174) has the molecular formula C25H23ClF3N5O3 and a molecular weight of 533.94 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-phenylpropyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-phenylpropyl]propanamide
PubChem CID129078174
Molecular FormulaC25H23ClF3N5O3
Molecular Weight533.94 g/mol
Exact Mass533.14
IUPAC Name(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-phenylpropyl]propanamide
SMILESCNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)N[C@@H](c2ccccc2)[C@@H](O)C(F)(F)F)C3)n1
InChIInChI=1S/C25H23ClF3N5O3/c1-13(22(36)32-20(21(35)25(27,28)29)14-6-4-3-5-7-14)34-12-16-9-8-15(10-17(16)23(34)37)19-18(26)11-31-24(30-2)33-19/h3-11,13,20-21,35H,12H2,1-2H3,(H,32,36)(H,30,31,33)/t13-,20+,21-/m1/s1
InChIKeyUBZIREVUVUFLAZ-HBUDHLSFSA-N
XLogP3.96
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.94
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-phenylpropyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-phenylpropyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-phenylpropyl]propanamide (CID 129078174) is (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-phenylpropyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-phenylpropyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-phenylpropyl]propanamide is CNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)N[C@@H](c2ccccc2)[C@@H](O)C(F)(F)F)C3)n1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-phenylpropyl]propanamide?
The InChIKey is UBZIREVUVUFLAZ-HBUDHLSFSA-N. The full InChI is InChI=1S/C25H23ClF3N5O3/c1-13(22(36)32-20(21(35)25(27,28)29)14-6-4-3-5-7-14)34-12-16-9-8-15(10-17(16)23(34)37)19-18(26)11-31-24(30-2)33-19/h3-11,13,20-21,35H,12H2,1-2H3,(H,32,36)(H,30,31,33)/t13-,20+,21-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-phenylpropyl]propanamide?
(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-phenylpropyl]propanamide has a molecular weight of 533.94 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-3,3,3-trifluoro-2-hydroxy-1-phenylpropyl]propanamide is sourced from PubChem (CID 129078174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).