6-[(Z)-2-[(1S,5S,6S)-3-amino-1-(4-fluoropiperidine-1-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

C26H23F2N5OS — CID 135303493

About 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-(4-fluoropiperidine-1-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-(4-fluoropiperidine-1-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 135303493) has the molecular formula C26H23F2N5OS and a molecular weight of 491.57 g/mol. Its IUPAC name is 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-(4-fluoropiperidine-1-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 Name: 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-(4-fluoropiperidine-1-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: 135303493
• Molecular Formula: C26H23F2N5OS
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.16
• IUPAC Name: 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-(4-fluoropiperidine-1-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
• SMILES: N#Cc1ccc(/C(F)=C/c2ccc3c(c2)[C@@]2(C3)N=C(N)S[C@@]3(C(=O)N4CCC(F)CC4)C[C@H]32)nc1
• InChI: InChI=1S/C26H23F2N5OS/c27-18-5-7-33(8-6-18)23(34)26-12-22(26)25(32-24(30)35-26)11-17-3-1-15(9-19(17)25)10-20(28)21-4-2-16(13-29)14-31-21/h1-4,9-10,14,18,22H,5-8,11-12H2,(H2,30,32)/b20-10-/t22-,25+,26-/m0/s1
• InChIKey: MIYAOOIOXYLOPC-VCBFPIQTSA-N
• XLogP: 3.95
• TPSA: 95.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-(4-fluoropiperidine-1-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-(4-fluoropiperidine-1-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 135303493) is 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-(4-fluoropiperidine-1-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-(4-fluoropiperidine-1-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-(4-fluoropiperidine-1-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 N#Cc1ccc(/C(F)=C/c2ccc3c(c2)[C@@]2(C3)N=C(N)S[C@@]3(C(=O)N4CCC(F)CC4)C[C@H]32)nc1.

What is the InChIKey of 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-(4-fluoropiperidine-1-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 MIYAOOIOXYLOPC-VCBFPIQTSA-N. The full InChI is InChI=1S/C26H23F2N5OS/c27-18-5-7-33(8-6-18)23(34)26-12-22(26)25(32-24(30)35-26)11-17-3-1-15(9-19(17)25)10-20(28)21-4-2-16(13-29)14-31-21/h1-4,9-10,14,18,22H,5-8,11-12H2,(H2,30,32)/b20-10-/t22-,25+,26-/m0/s1.

What are the key properties of 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-(4-fluoropiperidine-1-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-(4-fluoropiperidine-1-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 491.57 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(Z)-2-[(1S,5S,6S)-3-amino-1-(4-fluoropiperidine-1-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 135303493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).