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

C29H31ClFN5O5 — CID 129077819

IUPAC(2R)-2-[5-[5-chloro-2-[[(1R,3S)-3-hydroxycyclopentyl]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(N[C@@H]5CC[C@H](O)C5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C29H31ClFN5O5/c1-15(27(39)34-25(14-37)18-7-19(31)10-22(8-18)41-2)36-13-17-4-3-16(9-23(17)28(36)40)26-24(30)12-32-29(35-26)33-20-5-6-21(38)11-20/h3-4,7-10,12,15,20-21,25,37-38H,5-6,11,13-14H2,1-2H3,(H,34,39)(H,32,33,35)/t15-,20-,21+,25-/m1/s1
InChIKeyNAFMKNZTGROZOH-UZZXEVGKSA-N
MW584.05 g/mol
LogP3.46
Rot. Bonds9

About (2R)-2-[5-[5-chloro-2-[[(1R,3S)-3-hydroxycyclopentyl]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-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 129077819) has the molecular formula C29H31ClFN5O5 and a molecular weight of 584.05 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[[(1R,3S)-3-hydroxycyclopentyl]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-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID129077819
Molecular FormulaC29H31ClFN5O5
Molecular Weight584.05 g/mol
Exact Mass583.20
IUPAC Name(2R)-2-[5-[5-chloro-2-[[(1R,3S)-3-hydroxycyclopentyl]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(N[C@@H]5CC[C@H](O)C5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C29H31ClFN5O5/c1-15(27(39)34-25(14-37)18-7-19(31)10-22(8-18)41-2)36-13-17-4-3-16(9-23(17)28(36)40)26-24(30)12-32-29(35-26)33-20-5-6-21(38)11-20/h3-4,7-10,12,15,20-21,25,37-38H,5-6,11,13-14H2,1-2H3,(H,34,39)(H,32,33,35)/t15-,20-,21+,25-/m1/s1
InChIKeyNAFMKNZTGROZOH-UZZXEVGKSA-N
XLogP3.46
TPSA136.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.05
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-[[(1R,3S)-3-hydroxycyclopentyl]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-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 129077819) is (2R)-2-[5-[5-chloro-2-[[(1R,3S)-3-hydroxycyclopentyl]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-[[(1R,3S)-3-hydroxycyclopentyl]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-[[(1R,3S)-3-hydroxycyclopentyl]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(N[C@@H]5CC[C@H](O)C5)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[[(1R,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is NAFMKNZTGROZOH-UZZXEVGKSA-N. The full InChI is InChI=1S/C29H31ClFN5O5/c1-15(27(39)34-25(14-37)18-7-19(31)10-22(8-18)41-2)36-13-17-4-3-16(9-23(17)28(36)40)26-24(30)12-32-29(35-26)33-20-5-6-21(38)11-20/h3-4,7-10,12,15,20-21,25,37-38H,5-6,11,13-14H2,1-2H3,(H,34,39)(H,32,33,35)/t15-,20-,21+,25-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[[(1R,3S)-3-hydroxycyclopentyl]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-[[(1R,3S)-3-hydroxycyclopentyl]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 584.05 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-[[(1R,3S)-3-hydroxycyclopentyl]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 129077819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).