6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(1-oxa-7-azaspiro[3.4]octane-7-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

C27H25F2N5O2S — CID 126524356

IUPAC6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(1-oxa-7-azaspiro[3.4]octane-7-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)N3CCC4(CCO4)C3)C[C@H]21
InChIInChI=1S/C27H25F2N5O2S/c1-25(18-10-16(2-4-19(18)28)11-20(29)21-5-3-17(13-30)14-32-21)22-12-27(22,37-24(31)33-25)23(35)34-8-6-26(15-34)7-9-36-26/h2-5,10-11,14,22H,6-9,12,15H2,1H3,(H2,31,33)/b20-11-/t22-,25+,26?,27-/m0/s1
InChIKeyVGLJZZSQBIDHRM-KRQHHWEJSA-N
MW521.59 g/mol
LogP3.99
Rot. Bonds4

About 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(1-oxa-7-azaspiro[3.4]octane-7-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-(1-oxa-7-azaspiro[3.4]octane-7-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 126524356) has the molecular formula C27H25F2N5O2S and a molecular weight of 521.59 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(1-oxa-7-azaspiro[3.4]octane-7-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-(1-oxa-7-azaspiro[3.4]octane-7-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID126524356
Molecular FormulaC27H25F2N5O2S
Molecular Weight521.59 g/mol
Exact Mass521.17
IUPAC Name6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(1-oxa-7-azaspiro[3.4]octane-7-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)N3CCC4(CCO4)C3)C[C@H]21
InChIInChI=1S/C27H25F2N5O2S/c1-25(18-10-16(2-4-19(18)28)11-20(29)21-5-3-17(13-30)14-32-21)22-12-27(22,37-24(31)33-25)23(35)34-8-6-26(15-34)7-9-36-26/h2-5,10-11,14,22H,6-9,12,15H2,1H3,(H2,31,33)/b20-11-/t22-,25+,26?,27-/m0/s1
InChIKeyVGLJZZSQBIDHRM-KRQHHWEJSA-N
XLogP3.99
TPSA104.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(1-oxa-7-azaspiro[3.4]octane-7-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-(1-oxa-7-azaspiro[3.4]octane-7-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-(1-oxa-7-azaspiro[3.4]octane-7-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 126524356) is 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(1-oxa-7-azaspiro[3.4]octane-7-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-(1-oxa-7-azaspiro[3.4]octane-7-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-(1-oxa-7-azaspiro[3.4]octane-7-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)N3CCC4(CCO4)C3)C[C@H]21.
What is the InChIKey of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(1-oxa-7-azaspiro[3.4]octane-7-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is VGLJZZSQBIDHRM-KRQHHWEJSA-N. The full InChI is InChI=1S/C27H25F2N5O2S/c1-25(18-10-16(2-4-19(18)28)11-20(29)21-5-3-17(13-30)14-32-21)22-12-27(22,37-24(31)33-25)23(35)34-8-6-26(15-34)7-9-36-26/h2-5,10-11,14,22H,6-9,12,15H2,1H3,(H2,31,33)/b20-11-/t22-,25+,26?,27-/m0/s1.
What are the key properties of 6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(1-oxa-7-azaspiro[3.4]octane-7-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-(1-oxa-7-azaspiro[3.4]octane-7-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 521.59 g/mol, XLogP of 3.99, 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-(1-oxa-7-azaspiro[3.4]octane-7-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 126524356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).