(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

C28H27ClFN7O4 — CID 129078179

IUPAC(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnn5C)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C28H27ClFN7O4/c1-15(26(39)33-23(14-38)18-8-19(30)11-20(9-18)41-3)37-13-17-5-4-16(10-21(17)27(37)40)25-22(29)12-31-28(35-25)34-24-6-7-32-36(24)2/h4-12,15,23,38H,13-14H2,1-3H3,(H,33,39)(H,31,34,35)/t15-,23-/m1/s1
InChIKeyJMPSPWYNAZZEDB-IQMFZBJNSA-N
MW580.02 g/mol
LogP3.62
Rot. Bonds9

About (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 129078179) has the molecular formula C28H27ClFN7O4 and a molecular weight of 580.02 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID129078179
Molecular FormulaC28H27ClFN7O4
Molecular Weight580.02 g/mol
Exact Mass579.18
IUPAC Name(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnn5C)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C28H27ClFN7O4/c1-15(26(39)33-23(14-38)18-8-19(30)11-20(9-18)41-3)37-13-17-5-4-16(10-21(17)27(37)40)25-22(29)12-31-28(35-25)34-24-6-7-32-36(24)2/h4-12,15,23,38H,13-14H2,1-3H3,(H,33,39)(H,31,34,35)/t15-,23-/m1/s1
InChIKeyJMPSPWYNAZZEDB-IQMFZBJNSA-N
XLogP3.62
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.02
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 129078179) is (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnn5C)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is JMPSPWYNAZZEDB-IQMFZBJNSA-N. The full InChI is InChI=1S/C28H27ClFN7O4/c1-15(26(39)33-23(14-38)18-8-19(30)11-20(9-18)41-3)37-13-17-5-4-16(10-21(17)27(37)40)25-22(29)12-31-28(35-25)34-24-6-7-32-36(24)2/h4-12,15,23,38H,13-14H2,1-3H3,(H,33,39)(H,31,34,35)/t15-,23-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 580.02 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129078179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).