[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone

C25H26F2N4OS — CID 135302164

IUPAC[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5CCCC5)C[C@H]43)c2)nc1
InChIInChI=1S/C25H26F2N4OS/c1-15-5-8-20(29-14-15)19(27)12-16-6-7-18(26)17(11-16)24(2)21-13-25(21,33-23(28)30-24)22(32)31-9-3-4-10-31/h5-8,11-12,14,21H,3-4,9-10,13H2,1-2H3,(H2,28,30)/b19-12-/t21-,24+,25-/m0/s1
InChIKeyXIKPTBXVHNVUBJ-BJOHRBRLSA-N
MW468.57 g/mol
LogP4.65
Rot. Bonds4

About [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone

[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 135302164) has the molecular formula C25H26F2N4OS and a molecular weight of 468.57 g/mol. Its IUPAC name is [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID135302164
Molecular FormulaC25H26F2N4OS
Molecular Weight468.57 g/mol
Exact Mass468.18
IUPAC Name[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5CCCC5)C[C@H]43)c2)nc1
InChIInChI=1S/C25H26F2N4OS/c1-15-5-8-20(29-14-15)19(27)12-16-6-7-18(26)17(11-16)24(2)21-13-25(21,33-23(28)30-24)22(32)31-9-3-4-10-31/h5-8,11-12,14,21H,3-4,9-10,13H2,1-2H3,(H2,28,30)/b19-12-/t21-,24+,25-/m0/s1
InChIKeyXIKPTBXVHNVUBJ-BJOHRBRLSA-N
XLogP4.65
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(3R)-3-methylpyrrolidine-1-carbonyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135302145
3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126524391
5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
CID 126524044
[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3-fluoropyrrolidin-1-yl)methanone
CID 135285416
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 126557242
[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)methanone
CID 140892503
6-[(Z)-2-[3-[(1S,5S,7S)-3-amino-5,7-dimethyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135303413
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126556918
[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
CID 135285430
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(isoindole-2-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 126524376
2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 159138361
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 135285433

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone (CID 135302164) is [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N5CCCC5)C[C@H]43)c2)nc1.
What is the InChIKey of [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is XIKPTBXVHNVUBJ-BJOHRBRLSA-N. The full InChI is InChI=1S/C25H26F2N4OS/c1-15-5-8-20(29-14-15)19(27)12-16-6-7-18(26)17(11-16)24(2)21-13-25(21,33-23(28)30-24)22(32)31-9-3-4-10-31/h5-8,11-12,14,21H,3-4,9-10,13H2,1-2H3,(H2,28,30)/b19-12-/t21-,24+,25-/m0/s1.
What are the key properties of [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone?
[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 468.57 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methyl-2-pyridinyl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 135302164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).