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

C21H18F2N4O2S2 — CID 135285478

IUPAC6-[(Z)-2-[3-[(1R,5S,6S)-3-amino-5-methyl-1-methylsulfonyl-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(S(C)(=O)=O)C[C@H]21
InChIInChI=1S/C21H18F2N4O2S2/c1-20(18-9-21(18,31(2,28)29)30-19(25)27-20)14-7-12(3-5-15(14)22)8-16(23)17-6-4-13(10-24)11-26-17/h3-8,11,18H,9H2,1-2H3,(H2,25,27)/b16-8-/t18-,20+,21+/m0/s1
InChIKeyGFASAWMOOYRMJU-WYVHCHOOSA-N
MW460.53 g/mol
LogP3.60
Rot. Bonds4

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

6-[(Z)-2-[3-[(1R,5S,6S)-3-amino-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 135285478) has the molecular formula C21H18F2N4O2S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(1R,5S,6S)-3-amino-5-methyl-1-methylsulfonyl-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-[(1R,5S,6S)-3-amino-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID135285478
Molecular FormulaC21H18F2N4O2S2
Molecular Weight460.53 g/mol
Exact Mass460.08
IUPAC Name6-[(Z)-2-[3-[(1R,5S,6S)-3-amino-5-methyl-1-methylsulfonyl-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(S(C)(=O)=O)C[C@H]21
InChIInChI=1S/C21H18F2N4O2S2/c1-20(18-9-21(18,31(2,28)29)30-19(25)27-20)14-7-12(3-5-15(14)22)8-16(23)17-6-4-13(10-24)11-26-17/h3-8,11,18H,9H2,1-2H3,(H2,25,27)/b16-8-/t18-,20+,21+/m0/s1
InChIKeyGFASAWMOOYRMJU-WYVHCHOOSA-N
XLogP3.60
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(Z)-2-[3-[(1R,5S,6S)-3-amino-5-methyl-1-methylsulfonyl-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 126555283
CID 126555283

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(1R,5S,6S)-3-amino-5-methyl-1-methylsulfonyl-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-[(1R,5S,6S)-3-amino-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 135285478) is 6-[(Z)-2-[3-[(1R,5S,6S)-3-amino-5-methyl-1-methylsulfonyl-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-[(1R,5S,6S)-3-amino-5-methyl-1-methylsulfonyl-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-[(1R,5S,6S)-3-amino-5-methyl-1-methylsulfonyl-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(S(C)(=O)=O)C[C@H]21.
What is the InChIKey of 6-[(Z)-2-[3-[(1R,5S,6S)-3-amino-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is GFASAWMOOYRMJU-WYVHCHOOSA-N. The full InChI is InChI=1S/C21H18F2N4O2S2/c1-20(18-9-21(18,31(2,28)29)30-19(25)27-20)14-7-12(3-5-15(14)22)8-16(23)17-6-4-13(10-24)11-26-17/h3-8,11,18H,9H2,1-2H3,(H2,25,27)/b16-8-/t18-,20+,21+/m0/s1.
What are the key properties of 6-[(Z)-2-[3-[(1R,5S,6S)-3-amino-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
6-[(Z)-2-[3-[(1R,5S,6S)-3-amino-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile has a molecular weight of 460.53 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[3-[(1R,5S,6S)-3-amino-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135285478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).