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]-5-methylpyridine-3-carbonitrile

C22H17F3N4S — CID 135126337

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]-5-methylpyridine-3-carbonitrile
SMILESCc1cc(C#N)cnc1C#Cc1ccc(F)c([C@@]2(CF)N=C(N)S[C@@]3(CF)C[C@H]32)c1
InChIInChI=1S/C22H17F3N4S/c1-13-6-15(9-26)10-28-18(13)5-3-14-2-4-17(25)16(7-14)22(12-24)19-8-21(19,11-23)30-20(27)29-22/h2,4,6-7,10,19H,8,11-12H2,1H3,(H2,27,29)/t19-,21-,22-/m1/s1
InChIKeyRGTGFOOOUNAWIC-CEMLEFRQSA-N
MW426.47 g/mol
LogP3.76
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]-5-methylpyridine-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]-5-methylpyridine-3-carbonitrile (PubChem CID 135126337) has the molecular formula C22H17F3N4S and a molecular weight of 426.47 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]-5-methylpyridine-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]-5-methylpyridine-3-carbonitrile
PubChem CID135126337
Molecular FormulaC22H17F3N4S
Molecular Weight426.47 g/mol
Exact Mass426.11
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]-5-methylpyridine-3-carbonitrile
SMILESCc1cc(C#N)cnc1C#Cc1ccc(F)c([C@@]2(CF)N=C(N)S[C@@]3(CF)C[C@H]32)c1
InChIInChI=1S/C22H17F3N4S/c1-13-6-15(9-26)10-28-18(13)5-3-14-2-4-17(25)16(7-14)22(12-24)19-8-21(19,11-23)30-20(27)29-22/h2,4,6-7,10,19H,8,11-12H2,1H3,(H2,27,29)/t19-,21-,22-/m1/s1
InChIKeyRGTGFOOOUNAWIC-CEMLEFRQSA-N
XLogP3.76
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.76
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]-5-methylpyridine-3-carbonitrile with MolForge

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Related Compounds

CID 126523873
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CID 135285478
CID 135285478
CID 126555282
CID 126555282
CID 126555283
CID 126555283
CID 126555302
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CID 126555352
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CID 126557054
CID 126557054
CID 126557170
CID 126557170
CID 126558772
CID 126558772

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]-5-methylpyridine-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]-5-methylpyridine-3-carbonitrile (CID 135126337) 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]-5-methylpyridine-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]-5-methylpyridine-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]-5-methylpyridine-3-carbonitrile is Cc1cc(C#N)cnc1C#Cc1ccc(F)c([C@@]2(CF)N=C(N)S[C@@]3(CF)C[C@H]32)c1.
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]-5-methylpyridine-3-carbonitrile?
The InChIKey is RGTGFOOOUNAWIC-CEMLEFRQSA-N. The full InChI is InChI=1S/C22H17F3N4S/c1-13-6-15(9-26)10-28-18(13)5-3-14-2-4-17(25)16(7-14)22(12-24)19-8-21(19,11-23)30-20(27)29-22/h2,4,6-7,10,19H,8,11-12H2,1H3,(H2,27,29)/t19-,21-,22-/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]-5-methylpyridine-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]-5-methylpyridine-3-carbonitrile has a molecular weight of 426.47 g/mol, XLogP of 3.76, 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]-5-methylpyridine-3-carbonitrile is sourced from PubChem (CID 135126337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).