(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide

C25H23ClF3N5O3 — CID 129077930

IUPAC(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESCNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)N[C@H](CO)c2cccc(C(F)(F)F)c2)C3)n1
InChIInChI=1S/C25H23ClF3N5O3/c1-13(22(36)32-20(12-35)14-4-3-5-17(8-14)25(27,28)29)34-11-16-7-6-15(9-18(16)23(34)37)21-19(26)10-31-24(30-2)33-21/h3-10,13,20,35H,11-12H2,1-2H3,(H,32,36)(H,30,31,33)/t13-,20-/m1/s1
InChIKeyLJGKSSYWYCZLSS-ZUOKHONESA-N
MW533.94 g/mol
LogP4.05
Rot. Bonds7

About (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide

(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide (PubChem CID 129077930) 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)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
PubChem CID129077930
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)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESCNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)N[C@H](CO)c2cccc(C(F)(F)F)c2)C3)n1
InChIInChI=1S/C25H23ClF3N5O3/c1-13(22(36)32-20(12-35)14-4-3-5-17(8-14)25(27,28)29)34-11-16-7-6-15(9-18(16)23(34)37)21-19(26)10-31-24(30-2)33-21/h3-10,13,20,35H,11-12H2,1-2H3,(H,32,36)(H,30,31,33)/t13-,20-/m1/s1
InChIKeyLJGKSSYWYCZLSS-ZUOKHONESA-N
XLogP4.05
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 ≤ 54.05
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)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]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)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide (CID 129077930) is (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]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)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide is CNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)N[C@H](CO)c2cccc(C(F)(F)F)c2)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)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide?
The InChIKey is LJGKSSYWYCZLSS-ZUOKHONESA-N. The full InChI is InChI=1S/C25H23ClF3N5O3/c1-13(22(36)32-20(12-35)14-4-3-5-17(8-14)25(27,28)29)34-11-16-7-6-15(9-18(16)23(34)37)21-19(26)10-31-24(30-2)33-21/h3-10,13,20,35H,11-12H2,1-2H3,(H,32,36)(H,30,31,33)/t13-,20-/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)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide has a molecular weight of 533.94 g/mol, XLogP of 4.05, 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)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide is sourced from PubChem (CID 129077930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).