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

C55H62F2N14O — CID 157148364

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

5-[1-[(3R)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine (PubChem CID 157148364) has the molecular formula C55H62F2N14O and a molecular weight of 973.19 g/mol. Its IUPAC name is 5-[1-[(3R)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine.

Molecular Properties

• Compound Name: 5-[1-[(3R)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine
• PubChem CID: 157148364
• Molecular Formula: C55H62F2N14O
• Molecular Weight: 973.19 g/mol
• Exact Mass: 972.52
• IUPAC Name: 5-[1-[(3R)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine
• SMILES: Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCC[C@@H](N6CCC(F)(F)CC6)C5)c4)cn3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCC[C@@H](NC6CCOC6)C5)c4)cn3)c2)cn1
• InChI: InChI=1S/C28H31F2N7.C27H31N7O/c1-35-18-23(16-33-35)20-4-2-5-21(12-20)27-31-14-22(15-32-27)24-17-34-37(19-24)26-7-3-6-25(13-26)36-10-8-28(29,30)9-11-36;1-33-16-22(14-30-33)19-4-2-5-20(10-19)27-28-12-21(13-29-27)23-15-31-34(17-23)26-7-3-6-24(11-26)32-25-8-9-35-18-25/h2,4-5,12,14-19,25-26H,3,6-11,13H2,1H3;2,4-5,10,12-17,24-26,32H,3,6-9,11,18H2,1H3/t25-,26?;24-,25?,26?/m11/s1
• InChIKey: AKYVPPGEQVIKRO-YXUUSVQHSA-N
• XLogP: 9.89
• TPSA: 147.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.19
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 5-[1-[(3R)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine (CID 157148364) is 5-[1-[(3R)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine.

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

The canonical SMILES for 5-[1-[(3R)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCC[C@@H](N6CCC(F)(F)CC6)C5)c4)cn3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCC[C@@H](NC6CCOC6)C5)c4)cn3)c2)cn1.

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

The InChIKey is AKYVPPGEQVIKRO-YXUUSVQHSA-N. The full InChI is InChI=1S/C28H31F2N7.C27H31N7O/c1-35-18-23(16-33-35)20-4-2-5-21(12-20)27-31-14-22(15-32-27)24-17-34-37(19-24)26-7-3-6-25(13-26)36-10-8-28(29,30)9-11-36;1-33-16-22(14-30-33)19-4-2-5-20(10-19)27-28-12-21(13-29-27)23-15-31-34(17-23)26-7-3-6-24(11-26)32-25-8-9-35-18-25/h2,4-5,12,14-19,25-26H,3,6-11,13H2,1H3;2,4-5,10,12-17,24-26,32H,3,6-9,11,18H2,1H3/t25-,26?;24-,25?,26?/m11/s1.

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

5-[1-[(3R)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine has a molecular weight of 973.19 g/mol, XLogP of 9.89, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(3R)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine is sourced from PubChem (CID 157148364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).