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

C24H20F3N3OS — CID 150236639

IUPAC(1S,5S,6S)-5-[5-[2-(5-but-2-ynoxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCC#CCOc1ccc(C#Cc2ccc(F)c([C@@]3(CF)N=C(N)S[C@@]4(CF)C[C@H]43)c2)nc1
InChIInChI=1S/C24H20F3N3OS/c1-2-3-10-31-18-8-7-17(29-13-18)6-4-16-5-9-20(27)19(11-16)24(15-26)21-12-23(21,14-25)32-22(28)30-24/h5,7-9,11,13,21H,10,12,14-15H2,1H3,(H2,28,30)/t21-,23-,24-/m1/s1
InChIKeyFWQMUIPDWBVIAK-GMKZXUHWSA-N
MW455.51 g/mol
LogP3.98
Rot. Bonds5

About (1S,5S,6S)-5-[5-[2-(5-but-2-ynoxy-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-but-2-ynoxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 150236639) has the molecular formula C24H20F3N3OS and a molecular weight of 455.51 g/mol. Its IUPAC name is (1S,5S,6S)-5-[5-[2-(5-but-2-ynoxy-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-but-2-ynoxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID150236639
Molecular FormulaC24H20F3N3OS
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name(1S,5S,6S)-5-[5-[2-(5-but-2-ynoxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCC#CCOc1ccc(C#Cc2ccc(F)c([C@@]3(CF)N=C(N)S[C@@]4(CF)C[C@H]43)c2)nc1
InChIInChI=1S/C24H20F3N3OS/c1-2-3-10-31-18-8-7-17(29-13-18)6-4-16-5-9-20(27)19(11-16)24(15-26)21-12-23(21,14-25)32-22(28)30-24/h5,7-9,11,13,21H,10,12,14-15H2,1H3,(H2,28,30)/t21-,23-,24-/m1/s1
InChIKeyFWQMUIPDWBVIAK-GMKZXUHWSA-N
XLogP3.98
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5S,6S)-5-[5-[2-(5-but-2-ynoxy-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-but-2-ynoxy-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-but-2-ynoxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 150236639) is (1S,5S,6S)-5-[5-[2-(5-but-2-ynoxy-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-but-2-ynoxy-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-but-2-ynoxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is CC#CCOc1ccc(C#Cc2ccc(F)c([C@@]3(CF)N=C(N)S[C@@]4(CF)C[C@H]43)c2)nc1.
What is the InChIKey of (1S,5S,6S)-5-[5-[2-(5-but-2-ynoxy-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is FWQMUIPDWBVIAK-GMKZXUHWSA-N. The full InChI is InChI=1S/C24H20F3N3OS/c1-2-3-10-31-18-8-7-17(29-13-18)6-4-16-5-9-20(27)19(11-16)24(15-26)21-12-23(21,14-25)32-22(28)30-24/h5,7-9,11,13,21H,10,12,14-15H2,1H3,(H2,28,30)/t21-,23-,24-/m1/s1.
What are the key properties of (1S,5S,6S)-5-[5-[2-(5-but-2-ynoxy-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-but-2-ynoxy-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 455.51 g/mol, XLogP of 3.98, 5 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-[2-(5-but-2-ynoxy-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 150236639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).