4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine

C56H53F2N7O6S2 — CID 158491976

IUPAC4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
SMILESCS(=O)(=O)Cc1cc2c(-c3ccnc(N4CCOCC4)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F.CS(=O)(=O)Cc1cc2c(cc1F)CN=C2c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C37H33FN4O3S.C19H20FN3O3S/c1-46(43,44)26-28-23-32-34(25-33(28)38)42(40-36(32)27-17-18-39-35(24-27)41-19-21-45-22-20-41)37(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31;1-27(24,25)12-15-8-16-14(9-17(15)20)11-22-19(16)13-2-3-21-18(10-13)23-4-6-26-7-5-23/h2-18,23-25H,19-22,26H2,1H3;2-3,8-10H,4-7,11-12H2,1H3
InChIKeyHIUQQLBQPJVCJR-UHFFFAOYSA-N
MW1022.21 g/mol
LogP8.41
Rot. Bonds12

About 4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine

4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (PubChem CID 158491976) has the molecular formula C56H53F2N7O6S2 and a molecular weight of 1022.21 g/mol. Its IUPAC name is 4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
PubChem CID158491976
Molecular FormulaC56H53F2N7O6S2
Molecular Weight1022.21 g/mol
Exact Mass1021.35
IUPAC Name4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
SMILESCS(=O)(=O)Cc1cc2c(-c3ccnc(N4CCOCC4)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F.CS(=O)(=O)Cc1cc2c(cc1F)CN=C2c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C37H33FN4O3S.C19H20FN3O3S/c1-46(43,44)26-28-23-32-34(25-33(28)38)42(40-36(32)27-17-18-39-35(24-27)41-19-21-45-22-20-41)37(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31;1-27(24,25)12-15-8-16-14(9-17(15)20)11-22-19(16)13-2-3-21-18(10-13)23-4-6-26-7-5-23/h2-18,23-25H,19-22,26H2,1H3;2-3,8-10H,4-7,11-12H2,1H3
InChIKeyHIUQQLBQPJVCJR-UHFFFAOYSA-N
XLogP8.41
TPSA149.18 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.21
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The IUPAC name of 4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (CID 158491976) is 4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is CS(=O)(=O)Cc1cc2c(-c3ccnc(N4CCOCC4)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F.CS(=O)(=O)Cc1cc2c(cc1F)CN=C2c1ccnc(N2CCOCC2)c1.
What is the InChIKey of 4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The InChIKey is HIUQQLBQPJVCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN4O3S.C19H20FN3O3S/c1-46(43,44)26-28-23-32-34(25-33(28)38)42(40-36(32)27-17-18-39-35(24-27)41-19-21-45-22-20-41)37(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31;1-27(24,25)12-15-8-16-14(9-17(15)20)11-22-19(16)13-2-3-21-18(10-13)23-4-6-26-7-5-23/h2-18,23-25H,19-22,26H2,1H3;2-3,8-10H,4-7,11-12H2,1H3.
What are the key properties of 4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine has a molecular weight of 1022.21 g/mol, XLogP of 8.41, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-fluoro-6-(methylsulfonylmethyl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 158491976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).