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

C26H25ClFN5O2 — CID 118319931

IUPAC[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccc(Cl)cc3o2)c1-c1ncccn1
InChIInChI=1S/C26H25ClFN5O2/c1-15-5-3-10-33(21(15)14-31-26-32-20-7-6-17(27)12-22(20)35-26)25(34)19-13-18(28)11-16(2)23(19)24-29-8-4-9-30-24/h4,6-9,11-13,15,21H,3,5,10,14H2,1-2H3,(H,31,32)/t15-,21-/m1/s1
InChIKeyNIEZAQWNCWFLNG-QVKFZJNVSA-N
MW493.97 g/mol
LogP5.74
Rot. Bonds5

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

[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118319931) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID118319931
Molecular FormulaC26H25ClFN5O2
Molecular Weight493.97 g/mol
Exact Mass493.17
IUPAC Name[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccc(Cl)cc3o2)c1-c1ncccn1
InChIInChI=1S/C26H25ClFN5O2/c1-15-5-3-10-33(21(15)14-31-26-32-20-7-6-17(27)12-22(20)35-26)25(34)19-13-18(28)11-16(2)23(19)24-29-8-4-9-30-24/h4,6-9,11-13,15,21H,3,5,10,14H2,1-2H3,(H,31,32)/t15-,21-/m1/s1
InChIKeyNIEZAQWNCWFLNG-QVKFZJNVSA-N
XLogP5.74
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-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-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 118319931) is [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1cc(F)cc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccc(Cl)cc3o2)c1-c1ncccn1.
What is the InChIKey of [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is NIEZAQWNCWFLNG-QVKFZJNVSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c1-15-5-3-10-33(21(15)14-31-26-32-20-7-6-17(27)12-22(20)35-26)25(34)19-13-18(28)11-16(2)23(19)24-29-8-4-9-30-24/h4,6-9,11-13,15,21H,3,5,10,14H2,1-2H3,(H,31,32)/t15-,21-/m1/s1.
What are the key properties of [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone?
[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 493.97 g/mol, XLogP of 5.74, 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-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118319931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).