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

C49H54F4N10OS — CID 167618943

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

4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-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;methane (PubChem CID 167618943) has the molecular formula C49H54F4N10OS and a molecular weight of 907.10 g/mol. Its IUPAC name is 4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-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;methane.

Molecular Properties

• Compound Name: 4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-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;methane
• PubChem CID: 167618943
• Molecular Formula: C49H54F4N10OS
• Molecular Weight: 907.10 g/mol
• Exact Mass: 906.41
• IUPAC Name: 4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-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;methane
• SMILES: C.CC(F)(F)c1cnc(C[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3nccs3)ccc12.Cc1noc(C)c1-c1ccc2c(-c3nc(C[C@H]4CCCNC4)ncc3C(C)(F)F)c[nH]c2c1
• InChI: InChI=1S/C25H27F2N5O.C23H23F2N5S.CH4/c1-14-23(15(2)33-32-14)17-6-7-18-19(12-29-21(18)10-17)24-20(25(3,26)27)13-30-22(31-24)9-16-5-4-8-28-11-16;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;/h6-7,10,12-13,16,28-29H,4-5,8-9,11H2,1-3H3;4-5,7-8,10,12-14,26,28H,2-3,6,9,11H2,1H3;1H4/t16-;14-;/m11./s1
• InChIKey: MDTZNQJJWJMCRV-GHAJDKAASA-N
• XLogP: 11.59
• TPSA: 146.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.10
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-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;methane (CID 167618943) is 4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-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;methane.

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

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

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

The InChIKey is MDTZNQJJWJMCRV-GHAJDKAASA-N. The full InChI is InChI=1S/C25H27F2N5O.C23H23F2N5S.CH4/c1-14-23(15(2)33-32-14)17-6-7-18-19(12-29-21(18)10-17)24-20(25(3,26)27)13-30-22(31-24)9-16-5-4-8-28-11-16;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;/h6-7,10,12-13,16,28-29H,4-5,8-9,11H2,1-3H3;4-5,7-8,10,12-14,26,28H,2-3,6,9,11H2,1H3;1H4/t16-;14-;/m11./s1.

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

4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-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;methane has a molecular weight of 907.10 g/mol, XLogP of 11.59, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-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;methane is sourced from PubChem (CID 167618943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).