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

C27H24F5N5OS — CID 126524317

IUPAC6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESC[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCC(C(F)(F)F)CC3)C[C@H]21
InChIInChI=1S/C27H24F5N5OS/c1-25(18-10-15(2-4-19(18)28)11-20(29)21-5-3-16(13-33)14-35-21)22-12-26(22,39-24(34)36-25)23(38)37-8-6-17(7-9-37)27(30,31)32/h2-5,10-11,14,17,22H,6-9,12H2,1H3,(H2,34,36)/b20-11-/t22-,25+,26-/m0/s1
InChIKeyGVHZDKUSTLNXJA-RTQJJNGSSA-N
MW561.58 g/mol
LogP5.40
Rot. Bonds4

About 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[4-(trifluoromethyl)piperidine-1-carbonyl]-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-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 126524317) has the molecular formula C27H24F5N5OS and a molecular weight of 561.58 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[4-(trifluoromethyl)piperidine-1-carbonyl]-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-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID126524317
Molecular FormulaC27H24F5N5OS
Molecular Weight561.58 g/mol
Exact Mass561.16
IUPAC Name6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESC[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCC(C(F)(F)F)CC3)C[C@H]21
InChIInChI=1S/C27H24F5N5OS/c1-25(18-10-15(2-4-19(18)28)11-20(29)21-5-3-16(13-33)14-35-21)22-12-26(22,39-24(34)36-25)23(38)37-8-6-17(7-9-37)27(30,31)32/h2-5,10-11,14,17,22H,6-9,12H2,1H3,(H2,34,36)/b20-11-/t22-,25+,26-/m0/s1
InChIKeyGVHZDKUSTLNXJA-RTQJJNGSSA-N
XLogP5.40
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[4-(trifluoromethyl)piperidine-1-carbonyl]-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-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 126524317) is 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[4-(trifluoromethyl)piperidine-1-carbonyl]-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-[4-(trifluoromethyl)piperidine-1-carbonyl]-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-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCC(C(F)(F)F)CC3)C[C@H]21.
What is the InChIKey of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is GVHZDKUSTLNXJA-RTQJJNGSSA-N. The full InChI is InChI=1S/C27H24F5N5OS/c1-25(18-10-15(2-4-19(18)28)11-20(29)21-5-3-16(13-33)14-35-21)22-12-26(22,39-24(34)36-25)23(38)37-8-6-17(7-9-37)27(30,31)32/h2-5,10-11,14,17,22H,6-9,12H2,1H3,(H2,34,36)/b20-11-/t22-,25+,26-/m0/s1.
What are the key properties of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[4-(trifluoromethyl)piperidine-1-carbonyl]-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-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile has a molecular weight of 561.58 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[4-(trifluoromethyl)piperidine-1-carbonyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 126524317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).