2,2-difluoro-2-fluorosulfonylacetic acid;4-[4-[6-[1-(difluoromethyl)pyrazol-4-yl]-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine

C61H52F5N11O6S — CID 161243314

About 2,2-difluoro-2-fluorosulfonylacetic acid;4-[4-[6-[1-(difluoromethyl)pyrazol-4-yl]-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine

2,2-difluoro-2-fluorosulfonylacetic acid;4-[4-[6-[1-(difluoromethyl)pyrazol-4-yl]-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (PubChem CID 161243314) has the molecular formula C61H52F5N11O6S and a molecular weight of 1162.21 g/mol. Its IUPAC name is 2,2-difluoro-2-fluorosulfonylacetic acid;4-[4-[6-[1-(difluoromethyl)pyrazol-4-yl]-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.

Molecular Properties

• Compound Name: 2,2-difluoro-2-fluorosulfonylacetic acid;4-[4-[6-[1-(difluoromethyl)pyrazol-4-yl]-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
• PubChem CID: 161243314
• Molecular Formula: C61H52F5N11O6S
• Molecular Weight: 1162.21 g/mol
• Exact Mass: 1161.37
• IUPAC Name: 2,2-difluoro-2-fluorosulfonylacetic acid;4-[4-[6-[1-(difluoromethyl)pyrazol-4-yl]-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
• SMILES: FC(F)n1cc(-c2ccc3c(c2)C(c2ccnc(N4CCOCC4)c2)=NC3)cn1.O=C(O)C(F)(F)S(=O)(=O)F.c1ccc(C(c2ccccc2)(c2ccccc2)n2nc(-c3ccnc(N4CCOCC4)c3)c3cc(-c4cn[nH]c4)ccc32)cc1
• InChI: InChI=1S/C38H32N6O.C21H19F2N5O.C2HF3O4S/c1-4-10-31(11-5-1)38(32-12-6-2-7-13-32,33-14-8-3-9-15-33)44-35-17-16-28(30-26-40-41-27-30)24-34(35)37(42-44)29-18-19-39-36(25-29)43-20-22-45-23-21-43;22-21(23)28-13-17(12-26-28)14-1-2-16-11-25-20(18(16)9-14)15-3-4-24-19(10-15)27-5-7-29-8-6-27;3-2(4,1(6)7)10(5,8)9/h1-19,24-27H,20-23H2,(H,40,41);1-4,9-10,12-13,21H,5-8,11H2;(H,6,7)
• InChIKey: VAHJIBABTBJSNK-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 198.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.21
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-fluorosulfonylacetic acid;4-[4-[6-[1-(difluoromethyl)pyrazol-4-yl]-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?

The IUPAC name of 2,2-difluoro-2-fluorosulfonylacetic acid;4-[4-[6-[1-(difluoromethyl)pyrazol-4-yl]-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (CID 161243314) is 2,2-difluoro-2-fluorosulfonylacetic acid;4-[4-[6-[1-(difluoromethyl)pyrazol-4-yl]-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.

What is the SMILES notation for 2,2-difluoro-2-fluorosulfonylacetic acid;4-[4-[6-[1-(difluoromethyl)pyrazol-4-yl]-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?

The canonical SMILES for 2,2-difluoro-2-fluorosulfonylacetic acid;4-[4-[6-[1-(difluoromethyl)pyrazol-4-yl]-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is FC(F)n1cc(-c2ccc3c(c2)C(c2ccnc(N4CCOCC4)c2)=NC3)cn1.O=C(O)C(F)(F)S(=O)(=O)F.c1ccc(C(c2ccccc2)(c2ccccc2)n2nc(-c3ccnc(N4CCOCC4)c3)c3cc(-c4cn[nH]c4)ccc32)cc1.

What is the InChIKey of 2,2-difluoro-2-fluorosulfonylacetic acid;4-[4-[6-[1-(difluoromethyl)pyrazol-4-yl]-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?

The InChIKey is VAHJIBABTBJSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N6O.C21H19F2N5O.C2HF3O4S/c1-4-10-31(11-5-1)38(32-12-6-2-7-13-32,33-14-8-3-9-15-33)44-35-17-16-28(30-26-40-41-27-30)24-34(35)37(42-44)29-18-19-39-36(25-29)43-20-22-45-23-21-43;22-21(23)28-13-17(12-26-28)14-1-2-16-11-25-20(18(16)9-14)15-3-4-24-19(10-15)27-5-7-29-8-6-27;3-2(4,1(6)7)10(5,8)9/h1-19,24-27H,20-23H2,(H,40,41);1-4,9-10,12-13,21H,5-8,11H2;(H,6,7).

What are the key properties of 2,2-difluoro-2-fluorosulfonylacetic acid;4-[4-[6-[1-(difluoromethyl)pyrazol-4-yl]-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?

2,2-difluoro-2-fluorosulfonylacetic acid;4-[4-[6-[1-(difluoromethyl)pyrazol-4-yl]-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine has a molecular weight of 1162.21 g/mol, XLogP of 10.66, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-fluorosulfonylacetic acid;4-[4-[6-[1-(difluoromethyl)pyrazol-4-yl]-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 161243314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).