[(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone

C28H26F2N6O2S — CID 160961390

About [(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone

[(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 160961390) has the molecular formula C28H26F2N6O2S and a molecular weight of 548.62 g/mol. Its IUPAC name is [(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 160961390
• Molecular Formula: C28H26F2N6O2S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.18
• IUPAC Name: [(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone
• SMILES: C#CCOc1cnc2c(Cc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(C(=O)N6CCCC6)C[C@H]54)c3)ncnc2c1
• InChI: InChI=1S/C28H26F2N6O2S/c1-3-8-38-17-12-21-24(32-14-17)20(33-15-34-21)11-16-9-18(23(30)19(29)10-16)27(2)22-13-28(22,39-26(31)35-27)25(37)36-6-4-5-7-36/h1,9-10,12,14-15,22H,4-8,11,13H2,2H3,(H2,31,35)/t22-,27+,28-/m0/s1
• InChIKey: SXBCADVRNATUOL-ZGOJTZKKSA-N
• XLogP: 3.56
• TPSA: 106.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone (CID 160961390) is [(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone is C#CCOc1cnc2c(Cc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(C(=O)N6CCCC6)C[C@H]54)c3)ncnc2c1.

What is the InChIKey of [(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is SXBCADVRNATUOL-ZGOJTZKKSA-N. The full InChI is InChI=1S/C28H26F2N6O2S/c1-3-8-38-17-12-21-24(32-14-17)20(33-15-34-21)11-16-9-18(23(30)19(29)10-16)27(2)22-13-28(22,39-26(31)35-27)25(37)36-6-4-5-7-36/h1,9-10,12,14-15,22H,4-8,11,13H2,2H3,(H2,31,35)/t22-,27+,28-/m0/s1.

What are the key properties of [(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone?

[(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 548.62 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 160961390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).