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

C20H15ClF3N3S — CID 150128065

IUPAC(1S,5S,6S)-5-[5-[2-(5-chloro-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@](CF)(c2cc(C#Cc3ccc(Cl)cn3)ccc2F)[C@@H]2C[C@]2(CF)S1
InChIInChI=1S/C20H15ClF3N3S/c21-13-3-5-14(26-9-13)4-1-12-2-6-16(24)15(7-12)20(11-23)17-8-19(17,10-22)28-18(25)27-20/h2-3,5-7,9,17H,8,10-11H2,(H2,25,27)/t17-,19-,20-/m1/s1
InChIKeyFAQNBNVGHSOMNY-MISYRCLQSA-N
MW421.88 g/mol
LogP4.23
Rot. Bonds3

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

(1S,5S,6S)-5-[5-[2-(5-chloro-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 150128065) has the molecular formula C20H15ClF3N3S and a molecular weight of 421.88 g/mol. Its IUPAC name is (1S,5S,6S)-5-[5-[2-(5-chloro-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5S,6S)-5-[5-[2-(5-chloro-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID150128065
Molecular FormulaC20H15ClF3N3S
Molecular Weight421.88 g/mol
Exact Mass421.06
IUPAC Name(1S,5S,6S)-5-[5-[2-(5-chloro-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@](CF)(c2cc(C#Cc3ccc(Cl)cn3)ccc2F)[C@@H]2C[C@]2(CF)S1
InChIInChI=1S/C20H15ClF3N3S/c21-13-3-5-14(26-9-13)4-1-12-2-6-16(24)15(7-12)20(11-23)17-8-19(17,10-22)28-18(25)27-20/h2-3,5-7,9,17H,8,10-11H2,(H2,25,27)/t17-,19-,20-/m1/s1
InChIKeyFAQNBNVGHSOMNY-MISYRCLQSA-N
XLogP4.23
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,5S,6S)-5-[5-[2-(5-chloro-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-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-[2-(5-chloro-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5S,6S)-5-[5-[2-(5-chloro-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 150128065) is (1S,5S,6S)-5-[5-[2-(5-chloro-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5S,6S)-5-[5-[2-(5-chloro-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5S,6S)-5-[5-[2-(5-chloro-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@](CF)(c2cc(C#Cc3ccc(Cl)cn3)ccc2F)[C@@H]2C[C@]2(CF)S1.
What is the InChIKey of (1S,5S,6S)-5-[5-[2-(5-chloro-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is FAQNBNVGHSOMNY-MISYRCLQSA-N. The full InChI is InChI=1S/C20H15ClF3N3S/c21-13-3-5-14(26-9-13)4-1-12-2-6-16(24)15(7-12)20(11-23)17-8-19(17,10-22)28-18(25)27-20/h2-3,5-7,9,17H,8,10-11H2,(H2,25,27)/t17-,19-,20-/m1/s1.
What are the key properties of (1S,5S,6S)-5-[5-[2-(5-chloro-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5S,6S)-5-[5-[2-(5-chloro-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 421.88 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-[5-[2-(5-chloro-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 150128065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).