(1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C21H19ClF3N3OS — CID 126524829

IUPAC(1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOC[C@]12C[C@H]1[C@@](CF)(c1cc(/C=C(/F)c3ccc(Cl)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C21H19ClF3N3OS/c1-29-11-20-8-18(20)21(10-23,28-19(26)30-20)14-6-12(2-4-15(14)24)7-16(25)17-5-3-13(22)9-27-17/h2-7,9,18H,8,10-11H2,1H3,(H2,26,28)/b16-7+/t18-,20-,21-/m1/s1
InChIKeyDGFXDPYXKFNNAW-VDTLHJFLSA-N
MW453.92 g/mol
LogP4.97
Rot. Bonds6

About (1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 126524829) has the molecular formula C21H19ClF3N3OS and a molecular weight of 453.92 g/mol. Its IUPAC name is (1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID126524829
Molecular FormulaC21H19ClF3N3OS
Molecular Weight453.92 g/mol
Exact Mass453.09
IUPAC Name(1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOC[C@]12C[C@H]1[C@@](CF)(c1cc(/C=C(/F)c3ccc(Cl)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C21H19ClF3N3OS/c1-29-11-20-8-18(20)21(10-23,28-19(26)30-20)14-6-12(2-4-15(14)24)7-16(25)17-5-3-13(22)9-27-17/h2-7,9,18H,8,10-11H2,1H3,(H2,26,28)/b16-7+/t18-,20-,21-/m1/s1
InChIKeyDGFXDPYXKFNNAW-VDTLHJFLSA-N
XLogP4.97
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 126524829) is (1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is COC[C@]12C[C@H]1[C@@](CF)(c1cc(/C=C(/F)c3ccc(Cl)cn3)ccc1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is DGFXDPYXKFNNAW-VDTLHJFLSA-N. The full InChI is InChI=1S/C21H19ClF3N3OS/c1-29-11-20-8-18(20)21(10-23,28-19(26)30-20)14-6-12(2-4-15(14)24)7-16(25)17-5-3-13(22)9-27-17/h2-7,9,18H,8,10-11H2,1H3,(H2,26,28)/b16-7+/t18-,20-,21-/m1/s1.
What are the key properties of (1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 453.92 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 126524829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).