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

C21H20ClF2N3OS — CID 162668731

IUPAC(1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)ethenyl]-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/c3ccc(Cl)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C21H20ClF2N3OS/c1-28-12-20-9-18(20)21(11-23,27-19(25)29-20)16-8-13(3-7-17(16)24)2-5-15-6-4-14(22)10-26-15/h2-8,10,18H,9,11-12H2,1H3,(H2,25,27)/b5-2+/t18-,20-,21-/m1/s1
InChIKeyOQLQVZYNLHFGOD-ICCSCMJLSA-N
MW435.93 g/mol
LogP4.68
Rot. Bonds6

About (1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)ethenyl]-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)ethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 162668731) has the molecular formula C21H20ClF2N3OS and a molecular weight of 435.93 g/mol. Its IUPAC name is (1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)ethenyl]-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)ethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID162668731
Molecular FormulaC21H20ClF2N3OS
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name(1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)ethenyl]-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/c3ccc(Cl)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C21H20ClF2N3OS/c1-28-12-20-9-18(20)21(11-23,27-19(25)29-20)16-8-13(3-7-17(16)24)2-5-15-6-4-14(22)10-26-15/h2-8,10,18H,9,11-12H2,1H3,(H2,25,27)/b5-2+/t18-,20-,21-/m1/s1
InChIKeyOQLQVZYNLHFGOD-ICCSCMJLSA-N
XLogP4.68
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)ethenyl]-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)ethenyl]-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)ethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 162668731) is (1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)ethenyl]-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)ethenyl]-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)ethenyl]-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/c3ccc(Cl)cn3)ccc1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)ethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is OQLQVZYNLHFGOD-ICCSCMJLSA-N. The full InChI is InChI=1S/C21H20ClF2N3OS/c1-28-12-20-9-18(20)21(11-23,27-19(25)29-20)16-8-13(3-7-17(16)24)2-5-15-6-4-14(22)10-26-15/h2-8,10,18H,9,11-12H2,1H3,(H2,25,27)/b5-2+/t18-,20-,21-/m1/s1.
What are the key properties of (1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)ethenyl]-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)ethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 435.93 g/mol, XLogP of 4.68, 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)ethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 162668731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).