6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile

C27H26FN5O2S — CID 135303494

IUPAC6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESCC[C@H]1COCCN1C(=O)[C@]12C[C@H]1[C@]1(Cc3ccc(/C=C(\F)c4ccc(C#N)cn4)cc31)N=C(N)S2
InChIInChI=1S/C27H26FN5O2S/c1-2-19-15-35-8-7-33(19)24(34)27-12-23(27)26(32-25(30)36-27)11-18-5-3-16(9-20(18)26)10-21(28)22-6-4-17(13-29)14-31-22/h3-6,9-10,14,19,23H,2,7-8,11-12,15H2,1H3,(H2,30,32)/b21-10-/t19-,23-,26+,27-/m0/s1
InChIKeyGNFPQWJJQUDIFQ-MMCGIYCGSA-N
MW503.60 g/mol
LogP3.63
Rot. Bonds4

About 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile

6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 135303494) has the molecular formula C27H26FN5O2S and a molecular weight of 503.60 g/mol. Its IUPAC name is 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID135303494
Molecular FormulaC27H26FN5O2S
Molecular Weight503.60 g/mol
Exact Mass503.18
IUPAC Name6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESCC[C@H]1COCCN1C(=O)[C@]12C[C@H]1[C@]1(Cc3ccc(/C=C(\F)c4ccc(C#N)cn4)cc31)N=C(N)S2
InChIInChI=1S/C27H26FN5O2S/c1-2-19-15-35-8-7-33(19)24(34)27-12-23(27)26(32-25(30)36-27)11-18-5-3-16(9-20(18)26)10-21(28)22-6-4-17(13-29)14-31-22/h3-6,9-10,14,19,23H,2,7-8,11-12,15H2,1H3,(H2,30,32)/b21-10-/t19-,23-,26+,27-/m0/s1
InChIKeyGNFPQWJJQUDIFQ-MMCGIYCGSA-N
XLogP3.63
TPSA104.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-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-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 135303494) is 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile is CC[C@H]1COCCN1C(=O)[C@]12C[C@H]1[C@]1(Cc3ccc(/C=C(\F)c4ccc(C#N)cn4)cc31)N=C(N)S2.
What is the InChIKey of 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is GNFPQWJJQUDIFQ-MMCGIYCGSA-N. The full InChI is InChI=1S/C27H26FN5O2S/c1-2-19-15-35-8-7-33(19)24(34)27-12-23(27)26(32-25(30)36-27)11-18-5-3-16(9-20(18)26)10-21(28)22-6-4-17(13-29)14-31-22/h3-6,9-10,14,19,23H,2,7-8,11-12,15H2,1H3,(H2,30,32)/b21-10-/t19-,23-,26+,27-/m0/s1.
What are the key properties of 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile?
6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile has a molecular weight of 503.60 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-[(3S)-3-ethylmorpholine-4-carbonyl]spiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135303494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).