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

C27H27F2N5OS — CID 126524133

IUPAC6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(3-methylpiperidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESCC1CCCN(C(=O)[C@]23C[C@H]2[C@@](C)(c2cc(/C=C(\F)c4ccc(C#N)cn4)ccc2F)N=C(N)S3)C1
InChIInChI=1S/C27H27F2N5OS/c1-16-4-3-9-34(15-16)24(35)27-12-23(27)26(2,33-25(31)36-27)19-10-17(5-7-20(19)28)11-21(29)22-8-6-18(13-30)14-32-22/h5-8,10-11,14,16,23H,3-4,9,12,15H2,1-2H3,(H2,31,33)/b21-11-/t16?,23-,26+,27-/m0/s1
InChIKeyXUGPWMKVJPUDBV-JSOZYDPRSA-N
MW507.61 g/mol
LogP4.85
Rot. Bonds4

About 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(3-methylpiperidine-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-(3-methylpiperidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 126524133) has the molecular formula C27H27F2N5OS and a molecular weight of 507.61 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(3-methylpiperidine-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-(3-methylpiperidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID126524133
Molecular FormulaC27H27F2N5OS
Molecular Weight507.61 g/mol
Exact Mass507.19
IUPAC Name6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(3-methylpiperidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESCC1CCCN(C(=O)[C@]23C[C@H]2[C@@](C)(c2cc(/C=C(\F)c4ccc(C#N)cn4)ccc2F)N=C(N)S3)C1
InChIInChI=1S/C27H27F2N5OS/c1-16-4-3-9-34(15-16)24(35)27-12-23(27)26(2,33-25(31)36-27)19-10-17(5-7-20(19)28)11-21(29)22-8-6-18(13-30)14-32-22/h5-8,10-11,14,16,23H,3-4,9,12,15H2,1-2H3,(H2,31,33)/b21-11-/t16?,23-,26+,27-/m0/s1
InChIKeyXUGPWMKVJPUDBV-JSOZYDPRSA-N
XLogP4.85
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(3-methylpiperidine-1-carbonyl)-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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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(3-methylpiperidine-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-(3-methylpiperidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 126524133) is 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(3-methylpiperidine-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-(3-methylpiperidine-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-(3-methylpiperidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is CC1CCCN(C(=O)[C@]23C[C@H]2[C@@](C)(c2cc(/C=C(\F)c4ccc(C#N)cn4)ccc2F)N=C(N)S3)C1.
What is the InChIKey of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(3-methylpiperidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is XUGPWMKVJPUDBV-JSOZYDPRSA-N. The full InChI is InChI=1S/C27H27F2N5OS/c1-16-4-3-9-34(15-16)24(35)27-12-23(27)26(2,33-25(31)36-27)19-10-17(5-7-20(19)28)11-21(29)22-8-6-18(13-30)14-32-22/h5-8,10-11,14,16,23H,3-4,9,12,15H2,1-2H3,(H2,31,33)/b21-11-/t16?,23-,26+,27-/m0/s1.
What are the key properties of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(3-methylpiperidine-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-(3-methylpiperidine-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 507.61 g/mol, XLogP of 4.85, 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-(3-methylpiperidine-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 126524133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).