[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone

C21H20ClF3N6OS — CID 130341764

About [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 130341764) has the molecular formula C21H20ClF3N6OS and a molecular weight of 496.95 g/mol. Its IUPAC name is [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
• PubChem CID: 130341764
• Molecular Formula: C21H20ClF3N6OS
• Molecular Weight: 496.95 g/mol
• Exact Mass: 496.11
• IUPAC Name: [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
• SMILES: Cc1nc(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(Cl)cn2)c(-c2ccc(F)cn2)s1
• InChI: InChI=1S/C21H20ClF3N6OS/c1-11-5-21(24,25)10-31(16(11)9-29-20-27-6-13(22)7-28-20)19(32)17-18(33-12(2)30-17)15-4-3-14(23)8-26-15/h3-4,6-8,11,16H,5,9-10H2,1-2H3,(H,27,28,29)/t11-,16-/m1/s1
• InChIKey: PNBVQNKXNPRTLO-BDJLRTHQSA-N
• XLogP: 4.69
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.95
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The IUPAC name of [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 130341764) is [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(Cl)cn2)c(-c2ccc(F)cn2)s1.

What is the InChIKey of [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The InChIKey is PNBVQNKXNPRTLO-BDJLRTHQSA-N. The full InChI is InChI=1S/C21H20ClF3N6OS/c1-11-5-21(24,25)10-31(16(11)9-29-20-27-6-13(22)7-28-20)19(32)17-18(33-12(2)30-17)15-4-3-14(23)8-26-15/h3-4,6-8,11,16H,5,9-10H2,1-2H3,(H,27,28,29)/t11-,16-/m1/s1.

What are the key properties of [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone?

[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 496.95 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 130341764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).