6-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile

C21H15F3N4S — CID 135126391

IUPAC6-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C#Cc2ccc(F)c([C@@]3(CF)N=C(N)S[C@@]4(CF)C[C@H]43)c2)nc1
InChIInChI=1S/C21H15F3N4S/c22-11-20-8-18(20)21(12-23,28-19(26)29-20)16-7-13(3-6-17(16)24)1-4-15-5-2-14(9-25)10-27-15/h2-3,5-7,10,18H,8,11-12H2,(H2,26,28)/t18-,20-,21-/m1/s1
InChIKeySDRBUXDDHNLJGX-HMXCVIKNSA-N
MW412.44 g/mol
LogP3.45
Rot. Bonds3

About 6-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile

6-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile (PubChem CID 135126391) has the molecular formula C21H15F3N4S and a molecular weight of 412.44 g/mol. Its IUPAC name is 6-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
PubChem CID135126391
Molecular FormulaC21H15F3N4S
Molecular Weight412.44 g/mol
Exact Mass412.10
IUPAC Name6-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C#Cc2ccc(F)c([C@@]3(CF)N=C(N)S[C@@]4(CF)C[C@H]43)c2)nc1
InChIInChI=1S/C21H15F3N4S/c22-11-20-8-18(20)21(12-23,28-19(26)29-20)16-7-13(3-6-17(16)24)1-4-15-5-2-14(9-25)10-27-15/h2-3,5-7,10,18H,8,11-12H2,(H2,26,28)/t18-,20-,21-/m1/s1
InChIKeySDRBUXDDHNLJGX-HMXCVIKNSA-N
XLogP3.45
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

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US10246429, Example 171
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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile (CID 135126391) is 6-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile is N#Cc1ccc(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 6-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile?
The InChIKey is SDRBUXDDHNLJGX-HMXCVIKNSA-N. The full InChI is InChI=1S/C21H15F3N4S/c22-11-20-8-18(20)21(12-23,28-19(26)29-20)16-7-13(3-6-17(16)24)1-4-15-5-2-14(9-25)10-27-15/h2-3,5-7,10,18H,8,11-12H2,(H2,26,28)/t18-,20-,21-/m1/s1.
What are the key properties of 6-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile?
6-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile has a molecular weight of 412.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[(1S,5S,6S)-3-amino-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135126391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).