(2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one

C25H26F2N4O4 — CID 25196374

IUPAC(2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
SMILESO=C([C@H](CO)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1)N1CCC[C@H](O)C1
InChIInChI=1S/C25H26F2N4O4/c26-24(27)35-21-9-5-16(6-10-21)18-12-28-25(29-13-18)30-19-7-3-17(4-8-19)22(15-32)23(34)31-11-1-2-20(33)14-31/h3-10,12-13,20,22,24,32-33H,1-2,11,14-15H2,(H,28,29,30)/t20-,22+/m0/s1
InChIKeyFJMIWMXRQZVZHE-RBBKRZOGSA-N
MW484.50 g/mol
LogP3.55
Rot. Bonds8

About (2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one

(2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one (PubChem CID 25196374) has the molecular formula C25H26F2N4O4 and a molecular weight of 484.50 g/mol. Its IUPAC name is (2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
PubChem CID25196374
Molecular FormulaC25H26F2N4O4
Molecular Weight484.50 g/mol
Exact Mass484.19
IUPAC Name(2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
SMILESO=C([C@H](CO)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1)N1CCC[C@H](O)C1
InChIInChI=1S/C25H26F2N4O4/c26-24(27)35-21-9-5-16(6-10-21)18-12-28-25(29-13-18)30-19-7-3-17(4-8-19)22(15-32)23(34)31-11-1-2-20(33)14-31/h3-10,12-13,20,22,24,32-33H,1-2,11,14-15H2,(H,28,29,30)/t20-,22+/m0/s1
InChIKeyFJMIWMXRQZVZHE-RBBKRZOGSA-N
XLogP3.55
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 70915125
(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one
CID 25196834
3-N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]piperidine-1,3-dicarboxamide
CID 25195839
(3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one
CID 58542310
3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclopentyl]butan-2-one
CID 58542222
3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one
CID 58542206
1-[2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxypiperidin-1-yl]propan-1-one
CID 174613402
4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde
CID 174597896
2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone
CID 69328589
N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 25195726
2-[4-(difluoromethoxy)phenyl]-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43393280
N-[4-(difluoromethoxy)phenyl]-2-[3-[(3S)-3-hydroxypiperidine-1-carbonyl]anilino]acetamide
CID 52513679

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one (CID 25196374) is (2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one is O=C([C@H](CO)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1)N1CCC[C@H](O)C1.
What is the InChIKey of (2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one?
The InChIKey is FJMIWMXRQZVZHE-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H26F2N4O4/c26-24(27)35-21-9-5-16(6-10-21)18-12-28-25(29-13-18)30-19-7-3-17(4-8-19)22(15-32)23(34)31-11-1-2-20(33)14-31/h3-10,12-13,20,22,24,32-33H,1-2,11,14-15H2,(H,28,29,30)/t20-,22+/m0/s1.
What are the key properties of (2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one?
(2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one has a molecular weight of 484.50 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 25196374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).