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

C24H22F2N6O2S — CID 126524400

IUPAC5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
SMILESC[C@]1(c2cc(/C=C(\F)c3cnc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCOCC3)C[C@H]21
InChIInChI=1S/C24H22F2N6O2S/c1-23(20-10-24(20,35-22(28)31-23)21(33)32-4-6-34-7-5-32)16-8-14(2-3-17(16)25)9-18(26)19-13-29-15(11-27)12-30-19/h2-3,8-9,12-13,20H,4-7,10H2,1H3,(H2,28,31)/b18-9-/t20-,23+,24-/m0/s1
InChIKeyKSLJUUCKMWVFIH-AWTRGSECSA-N
MW496.54 g/mol
LogP2.85
Rot. Bonds4

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

5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile (PubChem CID 126524400) has the molecular formula C24H22F2N6O2S and a molecular weight of 496.54 g/mol. Its IUPAC name is 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
PubChem CID126524400
Molecular FormulaC24H22F2N6O2S
Molecular Weight496.54 g/mol
Exact Mass496.15
IUPAC Name5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
SMILESC[C@]1(c2cc(/C=C(\F)c3cnc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCOCC3)C[C@H]21
InChIInChI=1S/C24H22F2N6O2S/c1-23(20-10-24(20,35-22(28)31-23)21(33)32-4-6-34-7-5-32)16-8-14(2-3-17(16)25)9-18(26)19-13-29-15(11-27)12-30-19/h2-3,8-9,12-13,20H,4-7,10H2,1H3,(H2,28,31)/b18-9-/t20-,23+,24-/m0/s1
InChIKeyKSLJUUCKMWVFIH-AWTRGSECSA-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

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

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Related Compounds

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US10246429, Example 123
CID 126524300
US10246429, Example 222
CID 126556763
US10246429, Example 106
CID 126557036
US10246429, Example 202
CID 126524044
US10246429, Example 145
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US10246429, Example 203
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US10246429, Example 201
CID 126524296
US10246429, Example 139
CID 126524317
US10246429, Example 327
CID 126524356

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile (CID 126524400) is 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile is C[C@]1(c2cc(/C=C(\F)c3cnc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCOCC3)C[C@H]21.
What is the InChIKey of 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile?
The InChIKey is KSLJUUCKMWVFIH-AWTRGSECSA-N. The full InChI is InChI=1S/C24H22F2N6O2S/c1-23(20-10-24(20,35-22(28)31-23)21(33)32-4-6-34-7-5-32)16-8-14(2-3-17(16)25)9-18(26)19-13-29-15(11-27)12-30-19/h2-3,8-9,12-13,20H,4-7,10H2,1H3,(H2,28,31)/b18-9-/t20-,23+,24-/m0/s1.
What are the key properties of 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile?
5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-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 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 126524400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).