6-[(Z)-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-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

C25H23F2N5OS — CID 126524148

IUPAC6-[(Z)-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-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)N3CCCC3)C[C@H]21
InChIInChI=1S/C25H23F2N5OS/c1-24(21-12-25(21,34-23(29)31-24)22(33)32-8-2-3-9-32)17-10-15(4-6-18(17)26)11-19(27)20-7-5-16(13-28)14-30-20/h4-7,10-11,14,21H,2-3,8-9,12H2,1H3,(H2,29,31)/b19-11-/t21-,24+,25-/m0/s1
InChIKeyBVIPSJSEJQGVKV-MYMUPAQMSA-N
MW479.56 g/mol
LogP4.22
Rot. Bonds4

About 6-[(Z)-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-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

6-[(Z)-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-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 126524148) has the molecular formula C25H23F2N5OS and a molecular weight of 479.56 g/mol. Its IUPAC name is 6-[(Z)-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-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-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-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID126524148
Molecular FormulaC25H23F2N5OS
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Name6-[(Z)-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-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)N3CCCC3)C[C@H]21
InChIInChI=1S/C25H23F2N5OS/c1-24(21-12-25(21,34-23(29)31-24)22(33)32-8-2-3-9-32)17-10-15(4-6-18(17)26)11-19(27)20-7-5-16(13-28)14-30-20/h4-7,10-11,14,21H,2-3,8-9,12H2,1H3,(H2,29,31)/b19-11-/t21-,24+,25-/m0/s1
InChIKeyBVIPSJSEJQGVKV-MYMUPAQMSA-N
XLogP4.22
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(Z)-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-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

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CID 126524190
US10246429, Example 201
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US10246429, Example 139
CID 126524317

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-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-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(Z)-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-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 126524148) is 6-[(Z)-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-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-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-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(Z)-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-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)N3CCCC3)C[C@H]21.
What is the InChIKey of 6-[(Z)-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-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is BVIPSJSEJQGVKV-MYMUPAQMSA-N. The full InChI is InChI=1S/C25H23F2N5OS/c1-24(21-12-25(21,34-23(29)31-24)22(33)32-8-2-3-9-32)17-10-15(4-6-18(17)26)11-19(27)20-7-5-16(13-28)14-30-20/h4-7,10-11,14,21H,2-3,8-9,12H2,1H3,(H2,29,31)/b19-11-/t21-,24+,25-/m0/s1.
What are the key properties of 6-[(Z)-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-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
6-[(Z)-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-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile has a molecular weight of 479.56 g/mol, XLogP of 4.22, 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-(pyrrolidine-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 126524148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).