2-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-1,3-thiazole;3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole

C47H47F5N10OS — CID 163746686

About 2-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-1,3-thiazole;3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole

2-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-1,3-thiazole;3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole (PubChem CID 163746686) has the molecular formula C47H47F5N10OS and a molecular weight of 895.02 g/mol. Its IUPAC name is 2-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-1,3-thiazole;3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 2-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-1,3-thiazole;3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole
• PubChem CID: 163746686
• Molecular Formula: C47H47F5N10OS
• Molecular Weight: 895.02 g/mol
• Exact Mass: 894.36
• IUPAC Name: 2-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-1,3-thiazole;3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole
• SMILES: CC(F)(F)c1cnc(C[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3nccs3)ccc12.Cc1noc(C)c1-c1ccc2c(-c3nc(C[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
• InChI: InChI=1S/C24H24F3N5O.C23H23F2N5S/c1-13-22(14(2)33-32-13)16-5-6-17-18(11-29-20(17)9-16)23-19(24(25,26)27)12-30-21(31-23)8-15-4-3-7-28-10-15;1-23(24,25)18-13-29-20(9-14-3-2-6-26-11-14)30-21(18)17-12-28-19-10-15(4-5-16(17)19)22-27-7-8-31-22/h5-6,9,11-12,15,28-29H,3-4,7-8,10H2,1-2H3;4-5,7-8,10,12-14,26,28H,2-3,6,9,11H2,1H3/t15-;14-/m11/s1
• InChIKey: LMLZKZHUGHGYFH-DNYRVLSESA-N
• XLogP: 10.86
• TPSA: 146.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.02
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-1,3-thiazole;3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole?

The IUPAC name of 2-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-1,3-thiazole;3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole (CID 163746686) is 2-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-1,3-thiazole;3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole.

What is the SMILES notation for 2-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-1,3-thiazole;3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole?

The canonical SMILES for 2-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-1,3-thiazole;3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole is CC(F)(F)c1cnc(C[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3nccs3)ccc12.Cc1noc(C)c1-c1ccc2c(-c3nc(C[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1.

What is the InChIKey of 2-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-1,3-thiazole;3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole?

The InChIKey is LMLZKZHUGHGYFH-DNYRVLSESA-N. The full InChI is InChI=1S/C24H24F3N5O.C23H23F2N5S/c1-13-22(14(2)33-32-13)16-5-6-17-18(11-29-20(17)9-16)23-19(24(25,26)27)12-30-21(31-23)8-15-4-3-7-28-10-15;1-23(24,25)18-13-29-20(9-14-3-2-6-26-11-14)30-21(18)17-12-28-19-10-15(4-5-16(17)19)22-27-7-8-31-22/h5-6,9,11-12,15,28-29H,3-4,7-8,10H2,1-2H3;4-5,7-8,10,12-14,26,28H,2-3,6,9,11H2,1H3/t15-;14-/m11/s1.

What are the key properties of 2-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-1,3-thiazole;3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole?

2-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-1,3-thiazole;3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole has a molecular weight of 895.02 g/mol, XLogP of 10.86, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-1,3-thiazole;3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole is sourced from PubChem (CID 163746686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).