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

C48H50F4N10OS — CID 163522717

IUPAC4-[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
SMILESCC(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
InChIInChI=1S/C25H27F2N5O.C23H23F2N5S/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/t16-;14-/m11/s1
InChIKeyDMFFPTKWAYNMLG-ZONRDUKOSA-N
MW891.06 g/mol
LogP10.95
Rot. Bonds10

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

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 (PubChem CID 163522717) has the molecular formula C48H50F4N10OS and a molecular weight of 891.06 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.

Molecular Properties

Compound Name4-[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
PubChem CID163522717
Molecular FormulaC48H50F4N10OS
Molecular Weight891.06 g/mol
Exact Mass890.38
IUPAC Name4-[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
SMILESCC(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
InChIInChI=1S/C25H27F2N5O.C23H23F2N5S/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/t16-;14-/m11/s1
InChIKeyDMFFPTKWAYNMLG-ZONRDUKOSA-N
XLogP10.95
TPSA146.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.06
LogP ≤ 510.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 163922674
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
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
CID 163522719
3,5-dimethyl-4-[3-[2-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,2-oxazole
CID 163746687
5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole;3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole;methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate
CID 157398018
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-pyrimidin-5-ylmethanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-(1,3-thiazol-2-yl)methanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol
CID 157825361
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-di(pyrazin-2-yl)methanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyrazin-2-yl-pyridin-2-ylmethanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-pyrimidin-5-ylmethanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-(1,3-thiazol-2-yl)methanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol
CID 158469087
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-pyrimidin-5-ylmethanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-(1,3-thiazol-2-yl)methanol;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methane
CID 158547651
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylindol-3-yl]-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine;sulfur dioxide
CID 163969304

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?
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 (CID 163522717) 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.
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?
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 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(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?
The InChIKey is DMFFPTKWAYNMLG-ZONRDUKOSA-N. The full InChI is InChI=1S/C25H27F2N5O.C23H23F2N5S/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/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?
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 has a molecular weight of 891.06 g/mol, XLogP of 10.95, 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 is sourced from PubChem (CID 163522717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).