6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

C24H21F2N5OS — CID 126557772

IUPAC6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESC[C@@H]1CN=C([C@]23C[C@H]2[C@@](C)(c2cc(/C=C(\F)c4ccc(C#N)cn4)ccc2F)N=C(N)S3)O1
InChIInChI=1S/C24H21F2N5OS/c1-13-11-30-21(32-13)24-9-20(24)23(2,31-22(28)33-24)16-7-14(3-5-17(16)25)8-18(26)19-6-4-15(10-27)12-29-19/h3-8,12-13,20H,9,11H2,1-2H3,(H2,28,31)/b18-8-/t13-,20+,23-,24+/m1/s1
InChIKeyAZSNIEUGFZDGJF-COSKVJGZSA-N
MW465.53 g/mol
LogP4.41
Rot. Bonds4

About 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 126557772) has the molecular formula C24H21F2N5OS and a molecular weight of 465.53 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID126557772
Molecular FormulaC24H21F2N5OS
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESC[C@@H]1CN=C([C@]23C[C@H]2[C@@](C)(c2cc(/C=C(\F)c4ccc(C#N)cn4)ccc2F)N=C(N)S3)O1
InChIInChI=1S/C24H21F2N5OS/c1-13-11-30-21(32-13)24-9-20(24)23(2,31-22(28)33-24)16-7-14(3-5-17(16)25)8-18(26)19-6-4-15(10-27)12-29-19/h3-8,12-13,20H,9,11H2,1-2H3,(H2,28,31)/b18-8-/t13-,20+,23-,24+/m1/s1
InChIKeyAZSNIEUGFZDGJF-COSKVJGZSA-N
XLogP4.41
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

US10246429, Example 293
CID 126523873
US10246429, Example 100
CID 126524156
US10246429, Example 101
CID 126524829
US10246429, Example 238
CID 126558779
(1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)ethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 162668731
US10246429, Example 286
CID 126555099
US10246429, Example 245
CID 126555283
US10246429, Example 258
CID 126555302
US10246429, Example 113
CID 126556780
US10246429, Example 254
CID 126556897
US10246429, Example 299
CID 126557060
US10246429, Example 257
CID 126557170

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 126557772) is 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is C[C@@H]1CN=C([C@]23C[C@H]2[C@@](C)(c2cc(/C=C(\F)c4ccc(C#N)cn4)ccc2F)N=C(N)S3)O1.
What is the InChIKey of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is AZSNIEUGFZDGJF-COSKVJGZSA-N. The full InChI is InChI=1S/C24H21F2N5OS/c1-13-11-30-21(32-13)24-9-20(24)23(2,31-22(28)33-24)16-7-14(3-5-17(16)25)8-18(26)19-6-4-15(10-27)12-29-19/h3-8,12-13,20H,9,11H2,1-2H3,(H2,28,31)/b18-8-/t13-,20+,23-,24+/m1/s1.
What are the key properties of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile has a molecular weight of 465.53 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 126557772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).