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

C25H24F2N6OS — CID 126524296

IUPAC5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(piperidine-1-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)N3CCCCC3)C[C@H]21
InChIInChI=1S/C25H24F2N6OS/c1-24(21-11-25(21,35-23(29)32-24)22(34)33-7-3-2-4-8-33)17-9-15(5-6-18(17)26)10-19(27)20-14-30-16(12-28)13-31-20/h5-6,9-10,13-14,21H,2-4,7-8,11H2,1H3,(H2,29,32)/b19-10-/t21-,24+,25-/m0/s1
InChIKeyMOQWVFFJPGWFAC-XCZGQCRVSA-N
MW494.57 g/mol
LogP4.00
Rot. Bonds4

About 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(piperidine-1-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-(piperidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile (PubChem CID 126524296) has the molecular formula C25H24F2N6OS and a molecular weight of 494.57 g/mol. Its IUPAC name is 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(piperidine-1-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-(piperidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
PubChem CID126524296
Molecular FormulaC25H24F2N6OS
Molecular Weight494.57 g/mol
Exact Mass494.17
IUPAC Name5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(piperidine-1-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)N3CCCCC3)C[C@H]21
InChIInChI=1S/C25H24F2N6OS/c1-24(21-11-25(21,35-23(29)32-24)22(34)33-7-3-2-4-8-33)17-9-15(5-6-18(17)26)10-19(27)20-14-30-16(12-28)13-31-20/h5-6,9-10,13-14,21H,2-4,7-8,11H2,1H3,(H2,29,32)/b19-10-/t21-,24+,25-/m0/s1
InChIKeyMOQWVFFJPGWFAC-XCZGQCRVSA-N
XLogP4.00
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(piperidine-1-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 203
CID 126524190
US10246429, Example 139
CID 126524317

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(piperidine-1-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-(piperidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile (CID 126524296) is 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(piperidine-1-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-(piperidine-1-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-(piperidine-1-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)N3CCCCC3)C[C@H]21.
What is the InChIKey of 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(piperidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile?
The InChIKey is MOQWVFFJPGWFAC-XCZGQCRVSA-N. The full InChI is InChI=1S/C25H24F2N6OS/c1-24(21-11-25(21,35-23(29)32-24)22(34)33-7-3-2-4-8-33)17-9-15(5-6-18(17)26)10-19(27)20-14-30-16(12-28)13-31-20/h5-6,9-10,13-14,21H,2-4,7-8,11H2,1H3,(H2,29,32)/b19-10-/t21-,24+,25-/m0/s1.
What are the key properties of 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(piperidine-1-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-(piperidine-1-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 494.57 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(piperidine-1-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 126524296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).