[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-[3-[[(3R)-5,5-difluoro-1-(2-methyl-5-pyridin-2-yl-1,3-thiazole-4-carbonyl)-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-4-yl]methanone

C44H40ClF8N11O2S2 — CID 130341615

About [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-[3-[[(3R)-5,5-difluoro-1-(2-methyl-5-pyridin-2-yl-1,3-thiazole-4-carbonyl)-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-4-yl]methanone

[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-[3-[[(3R)-5,5-difluoro-1-(2-methyl-5-pyridin-2-yl-1,3-thiazole-4-carbonyl)-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 130341615) has the molecular formula C44H40ClF8N11O2S2 and a molecular weight of 1006.45 g/mol. Its IUPAC name is [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-[3-[[(3R)-5,5-difluoro-1-(2-methyl-5-pyridin-2-yl-1,3-thiazole-4-carbonyl)-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-[3-[[(3R)-5,5-difluoro-1-(2-methyl-5-pyridin-2-yl-1,3-thiazole-4-carbonyl)-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-4-yl]methanone
• PubChem CID: 130341615
• Molecular Formula: C44H40ClF8N11O2S2
• Molecular Weight: 1006.45 g/mol
• Exact Mass: 1005.24
• IUPAC Name: [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-[3-[[(3R)-5,5-difluoro-1-(2-methyl-5-pyridin-2-yl-1,3-thiazole-4-carbonyl)-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-4-yl]methanone
• SMILES: Cc1nc(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(Cl)cn2)c(-c2ccc(F)c(C[C@@H]3CC(F)(F)CN(C(=O)c4nc(C)sc4-c4ccccn4)C3CNc3ncc(C(F)(F)F)cn3)c2)s1
• InChI: InChI=1S/C44H40ClF8N11O2S2/c1-22-12-42(47,48)20-63(32(22)18-59-41-57-16-29(45)17-58-41)38(65)34-36(67-23(2)61-34)25-7-8-30(46)26(10-25)11-27-13-43(49,50)21-64(33(27)19-60-40-55-14-28(15-56-40)44(51,52)53)39(66)35-37(68-24(3)62-35)31-6-4-5-9-54-31/h4-10,14-17,22,27,32-33H,11-13,18-21H2,1-3H3,(H,55,56,60)(H,57,58,59)/t22-,27-,32?,33?/m1/s1
• InChIKey: CUBUQLSRJOHXRM-IQYMDWCSSA-N
• XLogP: 9.76
• TPSA: 154.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.45
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-[3-[[(3R)-5,5-difluoro-1-(2-methyl-5-pyridin-2-yl-1,3-thiazole-4-carbonyl)-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-4-yl]methanone?

The IUPAC name of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-[3-[[(3R)-5,5-difluoro-1-(2-methyl-5-pyridin-2-yl-1,3-thiazole-4-carbonyl)-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-4-yl]methanone (CID 130341615) is [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-[3-[[(3R)-5,5-difluoro-1-(2-methyl-5-pyridin-2-yl-1,3-thiazole-4-carbonyl)-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-[3-[[(3R)-5,5-difluoro-1-(2-methyl-5-pyridin-2-yl-1,3-thiazole-4-carbonyl)-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-[3-[[(3R)-5,5-difluoro-1-(2-methyl-5-pyridin-2-yl-1,3-thiazole-4-carbonyl)-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(Cl)cn2)c(-c2ccc(F)c(C[C@@H]3CC(F)(F)CN(C(=O)c4nc(C)sc4-c4ccccn4)C3CNc3ncc(C(F)(F)F)cn3)c2)s1.

What is the InChIKey of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-[3-[[(3R)-5,5-difluoro-1-(2-methyl-5-pyridin-2-yl-1,3-thiazole-4-carbonyl)-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-4-yl]methanone?

The InChIKey is CUBUQLSRJOHXRM-IQYMDWCSSA-N. The full InChI is InChI=1S/C44H40ClF8N11O2S2/c1-22-12-42(47,48)20-63(32(22)18-59-41-57-16-29(45)17-58-41)38(65)34-36(67-23(2)61-34)25-7-8-30(46)26(10-25)11-27-13-43(49,50)21-64(33(27)19-60-40-55-14-28(15-56-40)44(51,52)53)39(66)35-37(68-24(3)62-35)31-6-4-5-9-54-31/h4-10,14-17,22,27,32-33H,11-13,18-21H2,1-3H3,(H,55,56,60)(H,57,58,59)/t22-,27-,32?,33?/m1/s1.

What are the key properties of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-[3-[[(3R)-5,5-difluoro-1-(2-methyl-5-pyridin-2-yl-1,3-thiazole-4-carbonyl)-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-4-yl]methanone?

[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-[3-[[(3R)-5,5-difluoro-1-(2-methyl-5-pyridin-2-yl-1,3-thiazole-4-carbonyl)-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 1006.45 g/mol, XLogP of 9.76, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-[3-[[(3R)-5,5-difluoro-1-(2-methyl-5-pyridin-2-yl-1,3-thiazole-4-carbonyl)-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 130341615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).