[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone

C23H22ClF2N7O2 — CID 138624419

About [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone

[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (PubChem CID 138624419) has the molecular formula C23H22ClF2N7O2 and a molecular weight of 501.93 g/mol. Its IUPAC name is [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
• PubChem CID: 138624419
• Molecular Formula: C23H22ClF2N7O2
• Molecular Weight: 501.93 g/mol
• Exact Mass: 501.15
• IUPAC Name: [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
• SMILES: C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)C1CNc1nc2cc(Cl)ccc2o1
• InChI: InChI=1S/C23H22ClF2N7O2/c1-13-9-23(25,26)12-33(17(13)10-29-22-30-16-8-14(24)4-5-18(16)35-22)21(34)19-15(11-32(2)31-19)20-27-6-3-7-28-20/h3-8,11,13,17H,9-10,12H2,1-2H3,(H,29,30)/t13-,17?/m1/s1
• InChIKey: ZSGJOTFZPQHNMQ-FWJOYPJLSA-N
• XLogP: 4.27
• TPSA: 101.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.93
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?

The IUPAC name of [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (CID 138624419) is [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

What is the SMILES notation for [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?

The canonical SMILES for [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)C1CNc1nc2cc(Cl)ccc2o1.

What is the InChIKey of [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?

The InChIKey is ZSGJOTFZPQHNMQ-FWJOYPJLSA-N. The full InChI is InChI=1S/C23H22ClF2N7O2/c1-13-9-23(25,26)12-33(17(13)10-29-22-30-16-8-14(24)4-5-18(16)35-22)21(34)19-15(11-32(2)31-19)20-27-6-3-7-28-20/h3-8,11,13,17H,9-10,12H2,1-2H3,(H,29,30)/t13-,17?/m1/s1.

What are the key properties of [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?

[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone has a molecular weight of 501.93 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 138624419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).