(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide

C28H28FN7O4S — CID 155162041

IUPAC(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide
SMILESC=C(O)[C@@H](NC(=O)[C@@H](C)N1CCc2sc(-c3ccnc(Nc4ccnn4C)n3)cc2C1=O)c1cc(F)cc(OC)c1
InChIInChI=1S/C28H28FN7O4S/c1-15(26(38)34-25(16(2)37)17-11-18(29)13-19(12-17)40-4)36-10-7-22-20(27(36)39)14-23(41-22)21-5-8-30-28(32-21)33-24-6-9-31-35(24)3/h5-6,8-9,11-15,25,37H,2,7,10H2,1,3-4H3,(H,34,38)(H,30,32,33)/t15-,25-/m1/s1
InChIKeyUGDQKXOZAKRFDN-SGANQWHYSA-N
MW577.64 g/mol
LogP4.15
Rot. Bonds9

About (2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide

(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide (PubChem CID 155162041) has the molecular formula C28H28FN7O4S and a molecular weight of 577.64 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide
PubChem CID155162041
Molecular FormulaC28H28FN7O4S
Molecular Weight577.64 g/mol
Exact Mass577.19
IUPAC Name(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide
SMILESC=C(O)[C@@H](NC(=O)[C@@H](C)N1CCc2sc(-c3ccnc(Nc4ccnn4C)n3)cc2C1=O)c1cc(F)cc(OC)c1
InChIInChI=1S/C28H28FN7O4S/c1-15(26(38)34-25(16(2)37)17-11-18(29)13-19(12-17)40-4)36-10-7-22-20(27(36)39)14-23(41-22)21-5-8-30-28(32-21)33-24-6-9-31-35(24)3/h5-6,8-9,11-15,25,37H,2,7,10H2,1,3-4H3,(H,34,38)(H,30,32,33)/t15-,25-/m1/s1
InChIKeyUGDQKXOZAKRFDN-SGANQWHYSA-N
XLogP4.15
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]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)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide?
The IUPAC name of (2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide (CID 155162041) is (2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide is C=C(O)[C@@H](NC(=O)[C@@H](C)N1CCc2sc(-c3ccnc(Nc4ccnn4C)n3)cc2C1=O)c1cc(F)cc(OC)c1.
What is the InChIKey of (2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide?
The InChIKey is UGDQKXOZAKRFDN-SGANQWHYSA-N. The full InChI is InChI=1S/C28H28FN7O4S/c1-15(26(38)34-25(16(2)37)17-11-18(29)13-19(12-17)40-4)36-10-7-22-20(27(36)39)14-23(41-22)21-5-8-30-28(32-21)33-24-6-9-31-35(24)3/h5-6,8-9,11-15,25,37H,2,7,10H2,1,3-4H3,(H,34,38)(H,30,32,33)/t15-,25-/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide?
(2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide has a molecular weight of 577.64 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanamide is sourced from PubChem (CID 155162041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).