(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile

C21H15F2N5S — CID 126555283

IUPAC(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
SMILESC[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C#N)C[C@H]21
InChIInChI=1S/C21H15F2N5S/c1-20(18-8-21(18,11-25)29-19(26)28-20)14-6-12(2-4-15(14)22)7-16(23)17-5-3-13(9-24)10-27-17/h2-7,10,18H,8H2,1H3,(H2,26,28)/b16-7-/t18-,20+,21+/m0/s1
InChIKeyBWYRAQSHPCCAPW-PRQBLYAZSA-N
MW407.45 g/mol
LogP4.12
Rot. Bonds3

About (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile

(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile (PubChem CID 126555283) has the molecular formula C21H15F2N5S and a molecular weight of 407.45 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile.

Molecular Properties

Compound Name(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
PubChem CID126555283
Molecular FormulaC21H15F2N5S
Molecular Weight407.45 g/mol
Exact Mass407.10
IUPAC Name(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
SMILESC[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C#N)C[C@H]21
InChIInChI=1S/C21H15F2N5S/c1-20(18-8-21(18,11-25)29-19(26)28-20)14-6-12(2-4-15(14)22)7-16(23)17-5-3-13(9-24)10-27-17/h2-7,10,18H,8H2,1H3,(H2,26,28)/b16-7-/t18-,20+,21+/m0/s1
InChIKeyBWYRAQSHPCCAPW-PRQBLYAZSA-N
XLogP4.12
TPSA98.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile?
The IUPAC name of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile (CID 126555283) is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile.
What is the SMILES notation for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile?
The canonical SMILES for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile is C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C#N)C[C@H]21.
What is the InChIKey of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile?
The InChIKey is BWYRAQSHPCCAPW-PRQBLYAZSA-N. The full InChI is InChI=1S/C21H15F2N5S/c1-20(18-8-21(18,11-25)29-19(26)28-20)14-6-12(2-4-15(14)22)7-16(23)17-5-3-13(9-24)10-27-17/h2-7,10,18H,8H2,1H3,(H2,26,28)/b16-7-/t18-,20+,21+/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile?
(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile has a molecular weight of 407.45 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile is sourced from PubChem (CID 126555283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).