[5-[17-[2-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-1,3-thiazol-5-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone

C34H8F8N6O4S2 — CID 169314156

IUPAC[5-[17-[2-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-1,3-thiazol-5-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone
SMILESO=C(c1ncc(-c2nc3cc4cc5cc6oc(-c7cnc(C(=O)c8c(F)c(F)nc(F)c8F)s7)nc6cc5cc4cc3o2)s1)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C34H8F8N6O4S2/c35-21-19(22(36)28(40)47-27(21)39)25(49)33-43-7-17(53-33)31-45-13-3-9-1-11-5-15-14(4-10(11)2-12(9)6-16(13)52-31)46-32(51-15)18-8-44-34(54-18)26(50)20-23(37)29(41)48-30(42)24(20)38/h1-8H
InChIKeyCQTGOCSZDZCXFY-UHFFFAOYSA-N
MW780.59 g/mol
LogP8.89
Rot. Bonds6

About [5-[17-[2-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-1,3-thiazol-5-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone

[5-[17-[2-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-1,3-thiazol-5-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone (PubChem CID 169314156) has the molecular formula C34H8F8N6O4S2 and a molecular weight of 780.59 g/mol. Its IUPAC name is [5-[17-[2-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-1,3-thiazol-5-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[5-[17-[2-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-1,3-thiazol-5-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone
PubChem CID169314156
Molecular FormulaC34H8F8N6O4S2
Molecular Weight780.59 g/mol
Exact Mass779.99
IUPAC Name[5-[17-[2-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-1,3-thiazol-5-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone
SMILESO=C(c1ncc(-c2nc3cc4cc5cc6oc(-c7cnc(C(=O)c8c(F)c(F)nc(F)c8F)s7)nc6cc5cc4cc3o2)s1)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C34H8F8N6O4S2/c35-21-19(22(36)28(40)47-27(21)39)25(49)33-43-7-17(53-33)31-45-13-3-9-1-11-5-15-14(4-10(11)2-12(9)6-16(13)52-31)46-32(51-15)18-8-44-34(54-18)26(50)20-23(37)29(41)48-30(42)24(20)38/h1-8H
InChIKeyCQTGOCSZDZCXFY-UHFFFAOYSA-N
XLogP8.89
TPSA137.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.59
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[17-[2-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-1,3-thiazol-5-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone?
The IUPAC name of [5-[17-[2-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-1,3-thiazol-5-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone (CID 169314156) is [5-[17-[2-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-1,3-thiazol-5-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone.
What is the SMILES notation for [5-[17-[2-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-1,3-thiazol-5-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone?
The canonical SMILES for [5-[17-[2-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-1,3-thiazol-5-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone is O=C(c1ncc(-c2nc3cc4cc5cc6oc(-c7cnc(C(=O)c8c(F)c(F)nc(F)c8F)s7)nc6cc5cc4cc3o2)s1)c1c(F)c(F)nc(F)c1F.
What is the InChIKey of [5-[17-[2-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-1,3-thiazol-5-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone?
The InChIKey is CQTGOCSZDZCXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H8F8N6O4S2/c35-21-19(22(36)28(40)47-27(21)39)25(49)33-43-7-17(53-33)31-45-13-3-9-1-11-5-15-14(4-10(11)2-12(9)6-16(13)52-31)46-32(51-15)18-8-44-34(54-18)26(50)20-23(37)29(41)48-30(42)24(20)38/h1-8H.
What are the key properties of [5-[17-[2-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-1,3-thiazol-5-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone?
[5-[17-[2-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-1,3-thiazol-5-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone has a molecular weight of 780.59 g/mol, XLogP of 8.89, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[17-[2-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-1,3-thiazol-5-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone is sourced from PubChem (CID 169314156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).