(1S,6S)-8-[(5Z)-5-[[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[4.2.1]nonan-4-one

C28H23F5N4O3S — CID 58311490

IUPAC(1S,6S)-8-[(5Z)-5-[[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[4.2.1]nonan-4-one
SMILESCC(F)(F)c1ccc(Cn2ncc3cc(/C=C4\SC(N5C[C@@H]6CC(=O)OC[C@@H]5C6)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C28H23F5N4O3S/c1-27(29,30)19-4-3-17(21(10-19)28(31,32)33)13-37-22-5-2-15(6-18(22)11-34-37)8-23-25(39)35-26(41-23)36-12-16-7-20(36)14-40-24(38)9-16/h2-6,8,10-11,16,20H,7,9,12-14H2,1H3/b23-8-/t16-,20-/m0/s1
InChIKeySBWJVSVYYBYJTJ-UASWUPEZSA-N
MW590.57 g/mol
LogP5.82
Rot. Bonds4

About (1S,6S)-8-[(5Z)-5-[[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[4.2.1]nonan-4-one

(1S,6S)-8-[(5Z)-5-[[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[4.2.1]nonan-4-one (PubChem CID 58311490) has the molecular formula C28H23F5N4O3S and a molecular weight of 590.57 g/mol. Its IUPAC name is (1S,6S)-8-[(5Z)-5-[[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6S)-8-[(5Z)-5-[[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[4.2.1]nonan-4-one
PubChem CID58311490
Molecular FormulaC28H23F5N4O3S
Molecular Weight590.57 g/mol
Exact Mass590.14
IUPAC Name(1S,6S)-8-[(5Z)-5-[[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[4.2.1]nonan-4-one
SMILESCC(F)(F)c1ccc(Cn2ncc3cc(/C=C4\SC(N5C[C@@H]6CC(=O)OC[C@@H]5C6)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C28H23F5N4O3S/c1-27(29,30)19-4-3-17(21(10-19)28(31,32)33)13-37-22-5-2-15(6-18(22)11-34-37)8-23-25(39)35-26(41-23)36-12-16-7-20(36)14-40-24(38)9-16/h2-6,8,10-11,16,20H,7,9,12-14H2,1H3/b23-8-/t16-,20-/m0/s1
InChIKeySBWJVSVYYBYJTJ-UASWUPEZSA-N
XLogP5.82
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-8-[(5Z)-5-[[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6S)-8-[(5Z)-5-[[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[4.2.1]nonan-4-one (CID 58311490) is (1S,6S)-8-[(5Z)-5-[[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6S)-8-[(5Z)-5-[[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6S)-8-[(5Z)-5-[[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[4.2.1]nonan-4-one is CC(F)(F)c1ccc(Cn2ncc3cc(/C=C4\SC(N5C[C@@H]6CC(=O)OC[C@@H]5C6)=NC4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of (1S,6S)-8-[(5Z)-5-[[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[4.2.1]nonan-4-one?
The InChIKey is SBWJVSVYYBYJTJ-UASWUPEZSA-N. The full InChI is InChI=1S/C28H23F5N4O3S/c1-27(29,30)19-4-3-17(21(10-19)28(31,32)33)13-37-22-5-2-15(6-18(22)11-34-37)8-23-25(39)35-26(41-23)36-12-16-7-20(36)14-40-24(38)9-16/h2-6,8,10-11,16,20H,7,9,12-14H2,1H3/b23-8-/t16-,20-/m0/s1.
What are the key properties of (1S,6S)-8-[(5Z)-5-[[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[4.2.1]nonan-4-one?
(1S,6S)-8-[(5Z)-5-[[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[4.2.1]nonan-4-one has a molecular weight of 590.57 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-8-[(5Z)-5-[[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 58311490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).