2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone

C24H23ClF2N4O2S — CID 159138361

About 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone

2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone (PubChem CID 159138361) has the molecular formula C24H23ClF2N4O2S and a molecular weight of 504.99 g/mol. Its IUPAC name is 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
• PubChem CID: 159138361
• Molecular Formula: C24H23ClF2N4O2S
• Molecular Weight: 504.99 g/mol
• Exact Mass: 504.12
• IUPAC Name: 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
• SMILES: C[C@]1(c2cc(CC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S[C@@]2(C(=O)N3CCCC3)C[C@H]21
• InChI: InChI=1S/C24H23ClF2N4O2S/c1-23(19-11-24(19,34-22(28)30-23)21(33)31-6-2-3-7-31)15-8-13(9-16(26)20(15)27)10-18(32)17-5-4-14(25)12-29-17/h4-5,8-9,12,19H,2-3,6-7,10-11H2,1H3,(H2,28,30)/t19-,23+,24-/m0/s1
• InChIKey: KHUAHMGWZLBEMI-IEXUWNMDSA-N
• XLogP: 4.10
• TPSA: 88.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.99
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone?

The IUPAC name of 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone (CID 159138361) is 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone.

What is the SMILES notation for 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone?

The canonical SMILES for 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone is C[C@]1(c2cc(CC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S[C@@]2(C(=O)N3CCCC3)C[C@H]21.

What is the InChIKey of 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone?

The InChIKey is KHUAHMGWZLBEMI-IEXUWNMDSA-N. The full InChI is InChI=1S/C24H23ClF2N4O2S/c1-23(19-11-24(19,34-22(28)30-23)21(33)31-6-2-3-7-31)15-8-13(9-16(26)20(15)27)10-18(32)17-5-4-14(25)12-29-17/h4-5,8-9,12,19H,2-3,6-7,10-11H2,1H3,(H2,28,30)/t19-,23+,24-/m0/s1.

What are the key properties of 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone?

2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone has a molecular weight of 504.99 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone is sourced from PubChem (CID 159138361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).