[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C24H23F5N6O — CID 130298545

About [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 130298545) has the molecular formula C24H23F5N6O and a molecular weight of 506.48 g/mol. Its IUPAC name is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
• PubChem CID: 130298545
• Molecular Formula: C24H23F5N6O
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.19
• IUPAC Name: [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
• SMILES: Cc1ccc(-c2ncccn2)c(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)n1
• InChI: InChI=1S/C24H23F5N6O/c1-14-10-23(25,26)13-35(18(14)12-33-19-7-5-16(11-32-19)24(27,28)29)22(36)20-17(6-4-15(2)34-20)21-30-8-3-9-31-21/h3-9,11,14,18H,10,12-13H2,1-2H3,(H,32,33)/t14-,18-/m1/s1
• InChIKey: ZOEJEBXLQQZNCM-RDTXWAMCSA-N
• XLogP: 4.86
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

The IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 130298545) is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

What is the SMILES notation for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

The canonical SMILES for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)n1.

What is the InChIKey of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

The InChIKey is ZOEJEBXLQQZNCM-RDTXWAMCSA-N. The full InChI is InChI=1S/C24H23F5N6O/c1-14-10-23(25,26)13-35(18(14)12-33-19-7-5-16(11-32-19)24(27,28)29)22(36)20-17(6-4-15(2)34-20)21-30-8-3-9-31-21/h3-9,11,14,18H,10,12-13H2,1-2H3,(H,32,33)/t14-,18-/m1/s1.

What are the key properties of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 506.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 130298545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).