2-[(1R,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile

C21H17ClF2N4S — CID 126557054

About 2-[(1R,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile

2-[(1R,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile (PubChem CID 126557054) has the molecular formula C21H17ClF2N4S and a molecular weight of 430.91 g/mol. Its IUPAC name is 2-[(1R,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(1R,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile
• PubChem CID: 126557054
• Molecular Formula: C21H17ClF2N4S
• Molecular Weight: 430.91 g/mol
• Exact Mass: 430.08
• IUPAC Name: 2-[(1R,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile
• SMILES: C[C@]1(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N)S[C@@]2(CC#N)C[C@H]21
• InChI: InChI=1S/C21H17ClF2N4S/c1-20(18-10-21(18,6-7-25)29-19(26)28-20)14-8-12(2-4-15(14)23)9-16(24)17-5-3-13(22)11-27-17/h2-5,8-9,11,18H,6,10H2,1H3,(H2,26,28)/b16-9-/t18-,20+,21-/m0/s1
• InChIKey: ACDPGWGMCNPVMI-JYTMSLEBSA-N
• XLogP: 5.29
• TPSA: 75.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.91
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile?

The IUPAC name of 2-[(1R,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile (CID 126557054) is 2-[(1R,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile.

What is the SMILES notation for 2-[(1R,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile?

The canonical SMILES for 2-[(1R,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile is C[C@]1(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N)S[C@@]2(CC#N)C[C@H]21.

What is the InChIKey of 2-[(1R,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile?

The InChIKey is ACDPGWGMCNPVMI-JYTMSLEBSA-N. The full InChI is InChI=1S/C21H17ClF2N4S/c1-20(18-10-21(18,6-7-25)29-19(26)28-20)14-8-12(2-4-15(14)23)9-16(24)17-5-3-13(22)11-27-17/h2-5,8-9,11,18H,6,10H2,1H3,(H2,26,28)/b16-9-/t18-,20+,21-/m0/s1.

What are the key properties of 2-[(1R,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile?

2-[(1R,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile has a molecular weight of 430.91 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile is sourced from PubChem (CID 126557054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).