9-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-yl]sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one

C29H27F3N4O7S — CID 169420047

About 9-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-yl]sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one

9-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-yl]sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one (PubChem CID 169420047) has the molecular formula C29H27F3N4O7S and a molecular weight of 632.62 g/mol. Its IUPAC name is 9-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-yl]sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one.

Molecular Properties

• Compound Name: 9-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-yl]sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
• PubChem CID: 169420047
• Molecular Formula: C29H27F3N4O7S
• Molecular Weight: 632.62 g/mol
• Exact Mass: 632.16
• IUPAC Name: 9-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-yl]sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
• SMILES: COc1cc2c3cc1OCC(=O)NCCCOc1cccc(c1)C2N(S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)[nH]n2)o1)CC3
• InChI: InChI=1S/C29H27F3N4O7S/c1-40-23-14-20-17-8-10-36(44(38,39)27-7-6-22(43-27)21-15-25(35-34-21)29(30,31)32)28(20)18-4-2-5-19(12-18)41-11-3-9-33-26(37)16-42-24(23)13-17/h2,4-7,12-15,28H,3,8-11,16H2,1H3,(H,33,37)(H,34,35)
• InChIKey: QOEQWGOWZSWPCW-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 135.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.62
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-yl]sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?

The IUPAC name of 9-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-yl]sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one (CID 169420047) is 9-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-yl]sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one.

What is the SMILES notation for 9-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-yl]sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?

The canonical SMILES for 9-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-yl]sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one is COc1cc2c3cc1OCC(=O)NCCCOc1cccc(c1)C2N(S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)[nH]n2)o1)CC3.

What is the InChIKey of 9-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-yl]sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?

The InChIKey is QOEQWGOWZSWPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O7S/c1-40-23-14-20-17-8-10-36(44(38,39)27-7-6-22(43-27)21-15-25(35-34-21)29(30,31)32)28(20)18-4-2-5-19(12-18)41-11-3-9-33-26(37)16-42-24(23)13-17/h2,4-7,12-15,28H,3,8-11,16H2,1H3,(H,33,37)(H,34,35).

What are the key properties of 9-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-yl]sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?

9-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-yl]sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one has a molecular weight of 632.62 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-yl]sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one is sourced from PubChem (CID 169420047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).