6-[(Z)-2-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile

C24H22F2N6O2S — CID 126524421

IUPAC6-[(Z)-2-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESC[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)cnc2F)N=C(N)S[C@@]2(C(=O)N3CCOCC3)C[C@H]21
InChIInChI=1S/C24H22F2N6O2S/c1-23(19-10-24(19,35-22(28)31-23)21(33)32-4-6-34-7-5-32)16-8-15(13-30-20(16)26)9-17(25)18-3-2-14(11-27)12-29-18/h2-3,8-9,12-13,19H,4-7,10H2,1H3,(H2,28,31)/b17-9-/t19-,23+,24-/m0/s1
InChIKeySHKIDCBHVZAMLK-ZEHMKQDJSA-N
MW496.54 g/mol
LogP2.85
Rot. Bonds4

About 6-[(Z)-2-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile

6-[(Z)-2-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 126524421) has the molecular formula C24H22F2N6O2S and a molecular weight of 496.54 g/mol. Its IUPAC name is 6-[(Z)-2-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-2-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID126524421
Molecular FormulaC24H22F2N6O2S
Molecular Weight496.54 g/mol
Exact Mass496.15
IUPAC Name6-[(Z)-2-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESC[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)cnc2F)N=C(N)S[C@@]2(C(=O)N3CCOCC3)C[C@H]21
InChIInChI=1S/C24H22F2N6O2S/c1-23(19-10-24(19,35-22(28)31-23)21(33)32-4-6-34-7-5-32)16-8-15(13-30-20(16)26)9-17(25)18-3-2-14(11-27)12-29-18/h2-3,8-9,12-13,19H,4-7,10H2,1H3,(H2,28,31)/b17-9-/t19-,23+,24-/m0/s1
InChIKeySHKIDCBHVZAMLK-ZEHMKQDJSA-N
XLogP2.85
TPSA117.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[(Z)-2-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

Bace1-IN-6
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CID 126524300
US10246429, Example 200
CID 126524400
US10246429, Example 222
CID 126556763
US10246429, Example 106
CID 126557036
US10246429, Example 238
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US10246429, Example 145
CID 126524133
US10246429, Example 201
CID 126524296
US10246429, Example 139
CID 126524317
US10246429, Example 327
CID 126524356

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(Z)-2-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 126524421) is 6-[(Z)-2-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-2-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(Z)-2-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile is C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)cnc2F)N=C(N)S[C@@]2(C(=O)N3CCOCC3)C[C@H]21.
What is the InChIKey of 6-[(Z)-2-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is SHKIDCBHVZAMLK-ZEHMKQDJSA-N. The full InChI is InChI=1S/C24H22F2N6O2S/c1-23(19-10-24(19,35-22(28)31-23)21(33)32-4-6-34-7-5-32)16-8-15(13-30-20(16)26)9-17(25)18-3-2-14(11-27)12-29-18/h2-3,8-9,12-13,19H,4-7,10H2,1H3,(H2,28,31)/b17-9-/t19-,23+,24-/m0/s1.
What are the key properties of 6-[(Z)-2-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
6-[(Z)-2-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile has a molecular weight of 496.54 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 126524421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).