(1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

C25H26FN5O2S — CID 160803509

About (1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

(1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 160803509) has the molecular formula C25H26FN5O2S and a molecular weight of 479.58 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: (1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
• PubChem CID: 160803509
• Molecular Formula: C25H26FN5O2S
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.18
• IUPAC Name: (1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
• SMILES: CC(C)(C)NC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(CC(=O)c3ccc(C#N)cn3)ccc1F)N=C(N)S2
• InChI: InChI=1S/C25H26FN5O2S/c1-23(2,3)30-21(33)25-11-20(25)24(4,31-22(28)34-25)16-9-14(5-7-17(16)26)10-19(32)18-8-6-15(12-27)13-29-18/h5-9,13,20H,10-11H2,1-4H3,(H2,28,31)(H,30,33)/t20-,24+,25-/m0/s1
• InChIKey: SDJTXCXJRRVKGD-AMDXRBSFSA-N
• XLogP: 3.47
• TPSA: 121.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

The IUPAC name of (1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 160803509) is (1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.

What is the SMILES notation for (1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

The canonical SMILES for (1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is CC(C)(C)NC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(CC(=O)c3ccc(C#N)cn3)ccc1F)N=C(N)S2.

What is the InChIKey of (1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

The InChIKey is SDJTXCXJRRVKGD-AMDXRBSFSA-N. The full InChI is InChI=1S/C25H26FN5O2S/c1-23(2,3)30-21(33)25-11-20(25)24(4,31-22(28)34-25)16-9-14(5-7-17(16)26)10-19(32)18-8-6-15(12-27)13-29-18/h5-9,13,20H,10-11H2,1-4H3,(H2,28,31)(H,30,33)/t20-,24+,25-/m0/s1.

What are the key properties of (1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?

(1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 160803509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).