7-[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene

C32H9F7N6O2S2 — CID 169314117

IUPAC7-[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene
SMILESFc1cnc(F)c(F)c1-c1cnc(-c2nc3cc4cc5cc6oc(-c7ncc(-c8c(F)c(F)nc(F)c8F)s7)nc6cc5cc4cc3o2)s1
InChIInChI=1S/C32H9F7N6O2S2/c33-14-7-40-26(37)23(34)21(14)19-8-41-31(48-19)29-43-15-3-10-1-13-6-18-16(4-11(13)2-12(10)5-17(15)46-29)44-30(47-18)32-42-9-20(49-32)22-24(35)27(38)45-28(39)25(22)36/h1-9H
InChIKeyGEDJVLUMXDRZOB-UHFFFAOYSA-N
MW706.58 g/mol
LogP9.62
Rot. Bonds4

About 7-[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene

7-[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene (PubChem CID 169314117) has the molecular formula C32H9F7N6O2S2 and a molecular weight of 706.58 g/mol. Its IUPAC name is 7-[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene.

Molecular Properties

Compound Name7-[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene
PubChem CID169314117
Molecular FormulaC32H9F7N6O2S2
Molecular Weight706.58 g/mol
Exact Mass706.01
IUPAC Name7-[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene
SMILESFc1cnc(F)c(F)c1-c1cnc(-c2nc3cc4cc5cc6oc(-c7ncc(-c8c(F)c(F)nc(F)c8F)s7)nc6cc5cc4cc3o2)s1
InChIInChI=1S/C32H9F7N6O2S2/c33-14-7-40-26(37)23(34)21(14)19-8-41-31(48-19)29-43-15-3-10-1-13-6-18-16(4-11(13)2-12(10)5-17(15)46-29)44-30(47-18)32-42-9-20(49-32)22-24(35)27(38)45-28(39)25(22)36/h1-9H
InChIKeyGEDJVLUMXDRZOB-UHFFFAOYSA-N
XLogP9.62
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.58
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7-[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene?
The IUPAC name of 7-[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene (CID 169314117) is 7-[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene.
What is the SMILES notation for 7-[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene?
The canonical SMILES for 7-[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene is Fc1cnc(F)c(F)c1-c1cnc(-c2nc3cc4cc5cc6oc(-c7ncc(-c8c(F)c(F)nc(F)c8F)s7)nc6cc5cc4cc3o2)s1.
What is the InChIKey of 7-[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene?
The InChIKey is GEDJVLUMXDRZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H9F7N6O2S2/c33-14-7-40-26(37)23(34)21(14)19-8-41-31(48-19)29-43-15-3-10-1-13-6-18-16(4-11(13)2-12(10)5-17(15)46-29)44-30(47-18)32-42-9-20(49-32)22-24(35)27(38)45-28(39)25(22)36/h1-9H.
What are the key properties of 7-[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene?
7-[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene has a molecular weight of 706.58 g/mol, XLogP of 9.62, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-17-[5-(2,3,5-trifluoro-4-pyridinyl)-1,3-thiazol-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene is sourced from PubChem (CID 169314117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).