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

C24H21F2N5OS — CID 126524300

IUPAC6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(azetidine-1-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESC[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCC3)C[C@H]21
InChIInChI=1S/C24H21F2N5OS/c1-23(20-11-24(20,33-22(28)30-23)21(32)31-7-2-8-31)16-9-14(3-5-17(16)25)10-18(26)19-6-4-15(12-27)13-29-19/h3-6,9-10,13,20H,2,7-8,11H2,1H3,(H2,28,30)/b18-10-/t20-,23+,24-/m0/s1
InChIKeyHLXYTIWCONMVCO-GQRGEFGTSA-N
MW465.53 g/mol
LogP3.83
Rot. Bonds4

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

6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(azetidine-1-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 126524300) has the molecular formula C24H21F2N5OS and a molecular weight of 465.53 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(azetidine-1-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(azetidine-1-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID126524300
Molecular FormulaC24H21F2N5OS
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(azetidine-1-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESC[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCC3)C[C@H]21
InChIInChI=1S/C24H21F2N5OS/c1-23(20-11-24(20,33-22(28)30-23)21(32)31-7-2-8-31)16-9-14(3-5-17(16)25)10-18(26)19-6-4-15(12-27)13-29-19/h3-6,9-10,13,20H,2,7-8,11H2,1H3,(H2,28,30)/b18-10-/t20-,23+,24-/m0/s1
InChIKeyHLXYTIWCONMVCO-GQRGEFGTSA-N
XLogP3.83
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 126524400
US10246429, Example 222
CID 126556763
US10246429, Example 106
CID 126557036
US10246429, Example 238
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US10246429, Example 202
CID 126524044
US10246429, Example 145
CID 126524133
US10246429, Example 203
CID 126524190
US10246429, Example 201
CID 126524296
US10246429, Example 139
CID 126524317

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(azetidine-1-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(azetidine-1-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 126524300) is 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(azetidine-1-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(azetidine-1-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(azetidine-1-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCC3)C[C@H]21.
What is the InChIKey of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(azetidine-1-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is HLXYTIWCONMVCO-GQRGEFGTSA-N. The full InChI is InChI=1S/C24H21F2N5OS/c1-23(20-11-24(20,33-22(28)30-23)21(32)31-7-2-8-31)16-9-14(3-5-17(16)25)10-18(26)19-6-4-15(12-27)13-29-19/h3-6,9-10,13,20H,2,7-8,11H2,1H3,(H2,28,30)/b18-10-/t20-,23+,24-/m0/s1.
What are the key properties of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(azetidine-1-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(azetidine-1-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile has a molecular weight of 465.53 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(azetidine-1-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 126524300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).