6-[2-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]-5-methylpyridine-3-carbonitrile

C23H21FN4OS — CID 153328496

IUPAC6-[2-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]-5-methylpyridine-3-carbonitrile
SMILESCOC[C@]12CC1[C@@](C)(c1cc(C#Cc3ncc(C#N)cc3C)ccc1F)N=C(N)S2
InChIInChI=1S/C23H21FN4OS/c1-14-8-16(11-25)12-27-19(14)7-5-15-4-6-18(24)17(9-15)22(2)20-10-23(20,13-29-3)30-21(26)28-22/h4,6,8-9,12,20H,10,13H2,1-3H3,(H2,26,28)/t20?,22-,23-/m1/s1
InChIKeyOBBHGUFQORPJJT-JHRSTNGLSA-N
MW420.51 g/mol
LogP3.48
Rot. Bonds3

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

6-[2-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]-5-methylpyridine-3-carbonitrile (PubChem CID 153328496) has the molecular formula C23H21FN4OS and a molecular weight of 420.51 g/mol. Its IUPAC name is 6-[2-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-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)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]-5-methylpyridine-3-carbonitrile
PubChem CID153328496
Molecular FormulaC23H21FN4OS
Molecular Weight420.51 g/mol
Exact Mass420.14
IUPAC Name6-[2-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]-5-methylpyridine-3-carbonitrile
SMILESCOC[C@]12CC1[C@@](C)(c1cc(C#Cc3ncc(C#N)cc3C)ccc1F)N=C(N)S2
InChIInChI=1S/C23H21FN4OS/c1-14-8-16(11-25)12-27-19(14)7-5-15-4-6-18(24)17(9-15)22(2)20-10-23(20,13-29-3)30-21(26)28-22/h4,6,8-9,12,20H,10,13H2,1-3H3,(H2,26,28)/t20?,22-,23-/m1/s1
InChIKeyOBBHGUFQORPJJT-JHRSTNGLSA-N
XLogP3.48
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-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)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]-5-methylpyridine-3-carbonitrile (CID 153328496) is 6-[2-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-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)-3-amino-1-(methoxymethyl)-5-methyl-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)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]-5-methylpyridine-3-carbonitrile is COC[C@]12CC1[C@@](C)(c1cc(C#Cc3ncc(C#N)cc3C)ccc1F)N=C(N)S2.
What is the InChIKey of 6-[2-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]-5-methylpyridine-3-carbonitrile?
The InChIKey is OBBHGUFQORPJJT-JHRSTNGLSA-N. The full InChI is InChI=1S/C23H21FN4OS/c1-14-8-16(11-25)12-27-19(14)7-5-15-4-6-18(24)17(9-15)22(2)20-10-23(20,13-29-3)30-21(26)28-22/h4,6,8-9,12,20H,10,13H2,1-3H3,(H2,26,28)/t20?,22-,23-/m1/s1.
What are the key properties of 6-[2-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]-5-methylpyridine-3-carbonitrile?
6-[2-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]-5-methylpyridine-3-carbonitrile has a molecular weight of 420.51 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]-5-methylpyridine-3-carbonitrile is sourced from PubChem (CID 153328496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).