1-[5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]ethanone

C26H33F4N7O — CID 162007956

About 1-[5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]ethanone

1-[5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]ethanone (PubChem CID 162007956) has the molecular formula C26H33F4N7O and a molecular weight of 535.59 g/mol. Its IUPAC name is 1-[5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]ethanone
• PubChem CID: 162007956
• Molecular Formula: C26H33F4N7O
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.27
• IUPAC Name: 1-[5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]ethanone
• SMILES: CC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(N5C[C@H](N)CC(F)(F)C5)nc34)c(C(F)F)n2)CC1
• InChI: InChI=1S/C26H33F4N7O/c1-15(2)16-3-5-19(6-4-16)37-12-17(23(34-37)24(27)28)9-21(38)20-11-32-36-8-7-22(33-25(20)36)35-13-18(31)10-26(29,30)14-35/h7-8,11-12,15-16,18-19,24H,3-6,9-10,13-14,31H2,1-2H3/t16?,18-,19?/m1/s1
• InChIKey: YTCADXNKHVGGQG-CUYAVPTFSA-N
• XLogP: 4.85
• TPSA: 94.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]ethanone?

The IUPAC name of 1-[5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]ethanone (CID 162007956) is 1-[5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]ethanone.

What is the SMILES notation for 1-[5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]ethanone?

The canonical SMILES for 1-[5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]ethanone is CC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(N5C[C@H](N)CC(F)(F)C5)nc34)c(C(F)F)n2)CC1.

What is the InChIKey of 1-[5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]ethanone?

The InChIKey is YTCADXNKHVGGQG-CUYAVPTFSA-N. The full InChI is InChI=1S/C26H33F4N7O/c1-15(2)16-3-5-19(6-4-16)37-12-17(23(34-37)24(27)28)9-21(38)20-11-32-36-8-7-22(33-25(20)36)35-13-18(31)10-26(29,30)14-35/h7-8,11-12,15-16,18-19,24H,3-6,9-10,13-14,31H2,1-2H3/t16?,18-,19?/m1/s1.

What are the key properties of 1-[5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]ethanone?

1-[5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]ethanone has a molecular weight of 535.59 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 162007956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).