[4-(difluoromethoxy)phenyl]-[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone;[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-[5-(propan-2-yloxymethyl)-2-pyridinyl]methanone

C52H51F4N11O10S2 — CID 87557300

About [4-(difluoromethoxy)phenyl]-[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone;[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-[5-(propan-2-yloxymethyl)-2-pyridinyl]methanone

[4-(difluoromethoxy)phenyl]-[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone;[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-[5-(propan-2-yloxymethyl)-2-pyridinyl]methanone (PubChem CID 87557300) has the molecular formula C52H51F4N11O10S2 and a molecular weight of 1130.17 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl]-[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone;[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-[5-(propan-2-yloxymethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-(difluoromethoxy)phenyl]-[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone;[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-[5-(propan-2-yloxymethyl)-2-pyridinyl]methanone
• PubChem CID: 87557300
• Molecular Formula: C52H51F4N11O10S2
• Molecular Weight: 1130.17 g/mol
• Exact Mass: 1129.32
• IUPAC Name: [4-(difluoromethoxy)phenyl]-[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone;[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-[5-(propan-2-yloxymethyl)-2-pyridinyl]methanone
• SMILES: CC(C)OCc1ccc(C(=O)N2CCC(Oc3ncnc4c3cnn4-c3ccc(S(C)(=O)=O)cc3F)CC2)nc1.CS(=O)(=O)c1ccc(-n2ncc3c(OC4CCN(C(=O)c5ccc(OC(F)F)cc5)CC4)ncnc32)c(F)c1
• InChI: InChI=1S/C27H29FN6O5S.C25H22F3N5O5S/c1-17(2)38-15-18-4-6-23(29-13-18)27(35)33-10-8-19(9-11-33)39-26-21-14-32-34(25(21)30-16-31-26)24-7-5-20(12-22(24)28)40(3,36)37;1-39(35,36)18-6-7-21(20(26)12-18)33-22-19(13-31-33)23(30-14-29-22)37-17-8-10-32(11-9-17)24(34)15-2-4-16(5-3-15)38-25(27)28/h4-7,12-14,16-17,19H,8-11,15H2,1-3H3;2-7,12-14,17,25H,8-11H2,1H3
• InChIKey: PZIDNLWFEDBUJN-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 245.91 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.17
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl]-[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone;[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-[5-(propan-2-yloxymethyl)-2-pyridinyl]methanone?

The IUPAC name of [4-(difluoromethoxy)phenyl]-[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone;[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-[5-(propan-2-yloxymethyl)-2-pyridinyl]methanone (CID 87557300) is [4-(difluoromethoxy)phenyl]-[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone;[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-[5-(propan-2-yloxymethyl)-2-pyridinyl]methanone.

What is the SMILES notation for [4-(difluoromethoxy)phenyl]-[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone;[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-[5-(propan-2-yloxymethyl)-2-pyridinyl]methanone?

The canonical SMILES for [4-(difluoromethoxy)phenyl]-[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone;[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-[5-(propan-2-yloxymethyl)-2-pyridinyl]methanone is CC(C)OCc1ccc(C(=O)N2CCC(Oc3ncnc4c3cnn4-c3ccc(S(C)(=O)=O)cc3F)CC2)nc1.CS(=O)(=O)c1ccc(-n2ncc3c(OC4CCN(C(=O)c5ccc(OC(F)F)cc5)CC4)ncnc32)c(F)c1.

What is the InChIKey of [4-(difluoromethoxy)phenyl]-[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone;[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-[5-(propan-2-yloxymethyl)-2-pyridinyl]methanone?

The InChIKey is PZIDNLWFEDBUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O5S.C25H22F3N5O5S/c1-17(2)38-15-18-4-6-23(29-13-18)27(35)33-10-8-19(9-11-33)39-26-21-14-32-34(25(21)30-16-31-26)24-7-5-20(12-22(24)28)40(3,36)37;1-39(35,36)18-6-7-21(20(26)12-18)33-22-19(13-31-33)23(30-14-29-22)37-17-8-10-32(11-9-17)24(34)15-2-4-16(5-3-15)38-25(27)28/h4-7,12-14,16-17,19H,8-11,15H2,1-3H3;2-7,12-14,17,25H,8-11H2,1H3.

What are the key properties of [4-(difluoromethoxy)phenyl]-[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone;[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-[5-(propan-2-yloxymethyl)-2-pyridinyl]methanone?

[4-(difluoromethoxy)phenyl]-[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone;[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-[5-(propan-2-yloxymethyl)-2-pyridinyl]methanone has a molecular weight of 1130.17 g/mol, XLogP of 7.00, 15 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(difluoromethoxy)phenyl]-[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone;[4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-[5-(propan-2-yloxymethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 87557300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).