[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone

C26H25F2N5O2 — CID 118319939

IUPAC[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1cc(-c2ncccn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccc(F)cc3o2)cc1F
InChIInChI=1S/C26H25F2N5O2/c1-15-5-3-10-33(22(15)14-31-26-32-21-7-6-17(27)12-23(21)35-26)25(34)19-13-20(28)16(2)11-18(19)24-29-8-4-9-30-24/h4,6-9,11-13,15,22H,3,5,10,14H2,1-2H3,(H,31,32)/t15-,22-/m1/s1
InChIKeyGOSCGWUSMVXISU-IVZQSRNASA-N
MW477.52 g/mol
LogP5.22
Rot. Bonds5

About [(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone

[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118319939) has the molecular formula C26H25F2N5O2 and a molecular weight of 477.52 g/mol. Its IUPAC name is [(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID118319939
Molecular FormulaC26H25F2N5O2
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1cc(-c2ncccn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccc(F)cc3o2)cc1F
InChIInChI=1S/C26H25F2N5O2/c1-15-5-3-10-33(22(15)14-31-26-32-21-7-6-17(27)12-23(21)35-26)25(34)19-13-20(28)16(2)11-18(19)24-29-8-4-9-30-24/h4,6-9,11-13,15,22H,3,5,10,14H2,1-2H3,(H,31,32)/t15-,22-/m1/s1
InChIKeyGOSCGWUSMVXISU-IVZQSRNASA-N
XLogP5.22
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone 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 [(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 118319939) is [(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1cc(-c2ncccn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccc(F)cc3o2)cc1F.
What is the InChIKey of [(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is GOSCGWUSMVXISU-IVZQSRNASA-N. The full InChI is InChI=1S/C26H25F2N5O2/c1-15-5-3-10-33(22(15)14-31-26-32-21-7-6-17(27)12-23(21)35-26)25(34)19-13-20(28)16(2)11-18(19)24-29-8-4-9-30-24/h4,6-9,11-13,15,22H,3,5,10,14H2,1-2H3,(H,31,32)/t15-,22-/m1/s1.
What are the key properties of [(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone?
[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 477.52 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118319939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).