5-[1-[(3R)-3-(3,3-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R,3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]methanesulfonamide;[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-3-yl]methanol

C75H83F2N21O3S — CID 161455383

About 5-[1-[(3R)-3-(3,3-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R,3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]methanesulfonamide;[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-3-yl]methanol

5-[1-[(3R)-3-(3,3-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R,3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]methanesulfonamide;[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-3-yl]methanol (PubChem CID 161455383) has the molecular formula C75H83F2N21O3S and a molecular weight of 1396.70 g/mol. Its IUPAC name is 5-[1-[(3R)-3-(3,3-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R,3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]methanesulfonamide;[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-3-yl]methanol.

Molecular Properties

• Compound Name: 5-[1-[(3R)-3-(3,3-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R,3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]methanesulfonamide;[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-3-yl]methanol
• PubChem CID: 161455383
• Molecular Formula: C75H83F2N21O3S
• Molecular Weight: 1396.70 g/mol
• Exact Mass: 1395.67
• IUPAC Name: 5-[1-[(3R)-3-(3,3-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R,3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]methanesulfonamide;[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-3-yl]methanol
• SMILES: Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCC[C@@H](N6CCCC(F)(F)C6)C5)c4)cn3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCNCC5CO)c4)cn3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn([C@@H]5CCC[C@@H](NS(C)(=O)=O)C5)c4)cn3)c2)cn1
• InChI: InChI=1S/C28H31F2N7.C24H27N7O2S.C23H25N7O/c1-35-17-23(15-33-35)20-5-2-6-21(11-20)27-31-13-22(14-32-27)24-16-34-37(18-24)26-8-3-7-25(12-26)36-10-4-9-28(29,30)19-36;1-30-15-20(13-27-30)17-5-3-6-18(9-17)24-25-11-19(12-26-24)21-14-28-31(16-21)23-8-4-7-22(10-23)29-34(2,32)33;1-29-13-19(11-27-29)16-3-2-4-17(7-16)23-25-9-18(10-26-23)20-12-28-30(14-20)22-5-6-24-8-21(22)15-31/h2,5-6,11,13-18,25-26H,3-4,7-10,12,19H2,1H3;3,5-6,9,11-16,22-23,29H,4,7-8,10H2,1-2H3;2-4,7,9-14,21-22,24,31H,5-6,8,15H2,1H3/t25-,26?;22-,23-;/m11./s1
• InChIKey: WBBWQIMBCWBALT-HRCYWEDNSA-N
• XLogP: 11.61
• TPSA: 265.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.70
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3R)-3-(3,3-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R,3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]methanesulfonamide;[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-3-yl]methanol?

The IUPAC name of 5-[1-[(3R)-3-(3,3-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R,3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]methanesulfonamide;[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-3-yl]methanol (CID 161455383) is 5-[1-[(3R)-3-(3,3-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R,3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]methanesulfonamide;[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-3-yl]methanol.

What is the SMILES notation for 5-[1-[(3R)-3-(3,3-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R,3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]methanesulfonamide;[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-3-yl]methanol?

The canonical SMILES for 5-[1-[(3R)-3-(3,3-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R,3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]methanesulfonamide;[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-3-yl]methanol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCC[C@@H](N6CCCC(F)(F)C6)C5)c4)cn3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCNCC5CO)c4)cn3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn([C@@H]5CCC[C@@H](NS(C)(=O)=O)C5)c4)cn3)c2)cn1.

What is the InChIKey of 5-[1-[(3R)-3-(3,3-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R,3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]methanesulfonamide;[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-3-yl]methanol?

The InChIKey is WBBWQIMBCWBALT-HRCYWEDNSA-N. The full InChI is InChI=1S/C28H31F2N7.C24H27N7O2S.C23H25N7O/c1-35-17-23(15-33-35)20-5-2-6-21(11-20)27-31-13-22(14-32-27)24-16-34-37(18-24)26-8-3-7-25(12-26)36-10-4-9-28(29,30)19-36;1-30-15-20(13-27-30)17-5-3-6-18(9-17)24-25-11-19(12-26-24)21-14-28-31(16-21)23-8-4-7-22(10-23)29-34(2,32)33;1-29-13-19(11-27-29)16-3-2-4-17(7-16)23-25-9-18(10-26-23)20-12-28-30(14-20)22-5-6-24-8-21(22)15-31/h2,5-6,11,13-18,25-26H,3-4,7-10,12,19H2,1H3;3,5-6,9,11-16,22-23,29H,4,7-8,10H2,1-2H3;2-4,7,9-14,21-22,24,31H,5-6,8,15H2,1H3/t25-,26?;22-,23-;/m11./s1.

What are the key properties of 5-[1-[(3R)-3-(3,3-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R,3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]methanesulfonamide;[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-3-yl]methanol?

5-[1-[(3R)-3-(3,3-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R,3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]methanesulfonamide;[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-3-yl]methanol has a molecular weight of 1396.70 g/mol, XLogP of 11.61, 16 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(3R)-3-(3,3-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R,3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]methanesulfonamide;[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 161455383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).