[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone

C22H20F6N6OS — CID 138624144

About [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 138624144) has the molecular formula C22H20F6N6OS and a molecular weight of 530.50 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone
• PubChem CID: 138624144
• Molecular Formula: C22H20F6N6OS
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.13
• IUPAC Name: [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-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)C2CNc2cnc(C(F)(F)F)cn2)c(-c2ccc(F)cn2)s1
• InChI: InChI=1S/C22H20F6N6OS/c1-11-5-21(24,25)10-34(15(11)7-31-17-9-30-16(8-32-17)22(26,27)28)20(35)18-19(36-12(2)33-18)14-4-3-13(23)6-29-14/h3-4,6,8-9,11,15H,5,7,10H2,1-2H3,(H,31,32)/t11-,15?/m1/s1
• InChIKey: VJTPBJMDLSHHEA-ZRKZCGFPSA-N
• XLogP: 5.06
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 138624144) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone.

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

The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-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)C2CNc2cnc(C(F)(F)F)cn2)c(-c2ccc(F)cn2)s1.

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

The InChIKey is VJTPBJMDLSHHEA-ZRKZCGFPSA-N. The full InChI is InChI=1S/C22H20F6N6OS/c1-11-5-21(24,25)10-34(15(11)7-31-17-9-30-16(8-32-17)22(26,27)28)20(35)18-19(36-12(2)33-18)14-4-3-13(23)6-29-14/h3-4,6,8-9,11,15H,5,7,10H2,1-2H3,(H,31,32)/t11-,15?/m1/s1.

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

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 530.50 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-fluoro-2-pyridinyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 138624144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).