(2R)-2-[5-[5-chloro-2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide

C27H27ClF2N6O4 — CID 129077913

IUPAC(2R)-2-[5-[5-chloro-2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide
SMILESCOc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CC(F)(F)C5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C27H27ClF2N6O4/c1-14(24(38)34-21(13-37)20-4-3-5-22(33-20)40-2)36-12-16-7-6-15(8-18(16)25(36)39)23-19(28)11-31-26(35-23)32-17-9-27(29,30)10-17/h3-8,11,14,17,21,37H,9-10,12-13H2,1-2H3,(H,34,38)(H,31,32,35)/t14-,21-/m1/s1
InChIKeyLIBJZOFZFHBLSJ-SPLOXXLWSA-N
MW573.00 g/mol
LogP3.60
Rot. Bonds9

About (2R)-2-[5-[5-chloro-2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide

(2R)-2-[5-[5-chloro-2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide (PubChem CID 129077913) has the molecular formula C27H27ClF2N6O4 and a molecular weight of 573.00 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide
PubChem CID129077913
Molecular FormulaC27H27ClF2N6O4
Molecular Weight573.00 g/mol
Exact Mass572.18
IUPAC Name(2R)-2-[5-[5-chloro-2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide
SMILESCOc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CC(F)(F)C5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C27H27ClF2N6O4/c1-14(24(38)34-21(13-37)20-4-3-5-22(33-20)40-2)36-12-16-7-6-15(8-18(16)25(36)39)23-19(28)11-31-26(35-23)32-17-9-27(29,30)10-17/h3-8,11,14,17,21,37H,9-10,12-13H2,1-2H3,(H,34,38)(H,31,32,35)/t14-,21-/m1/s1
InChIKeyLIBJZOFZFHBLSJ-SPLOXXLWSA-N
XLogP3.60
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.00
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[5-[5-chloro-2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide (CID 129077913) is (2R)-2-[5-[5-chloro-2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide is COc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CC(F)(F)C5)ncc4Cl)cc3C2=O)n1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide?
The InChIKey is LIBJZOFZFHBLSJ-SPLOXXLWSA-N. The full InChI is InChI=1S/C27H27ClF2N6O4/c1-14(24(38)34-21(13-37)20-4-3-5-22(33-20)40-2)36-12-16-7-6-15(8-18(16)25(36)39)23-19(28)11-31-26(35-23)32-17-9-27(29,30)10-17/h3-8,11,14,17,21,37H,9-10,12-13H2,1-2H3,(H,34,38)(H,31,32,35)/t14-,21-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide has a molecular weight of 573.00 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 129077913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).