(1S,5S,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C23H19F3N6OS — CID 159027920

About (1S,5S,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5S,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 159027920) has the molecular formula C23H19F3N6OS and a molecular weight of 484.51 g/mol. Its IUPAC name is (1S,5S,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

• Compound Name: (1S,5S,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
• PubChem CID: 159027920
• Molecular Formula: C23H19F3N6OS
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.13
• IUPAC Name: (1S,5S,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
• SMILES: C#CCOc1cnc2c(Cc3cnc(F)c([C@@]4(C)N=C(N)S[C@@]5(C(F)F)C[C@@H]45)c3)nccc2n1
• InChI: InChI=1S/C23H19F3N6OS/c1-3-6-33-17-11-29-18-14(31-17)4-5-28-15(18)8-12-7-13(19(24)30-10-12)22(2)16-9-23(16,20(25)26)34-21(27)32-22/h1,4-5,7,10-11,16,20H,6,8-9H2,2H3,(H2,27,32)/t16-,22+,23-/m0/s1
• InChIKey: JUMWUFRTVSZINS-FNVCAUGXSA-N
• XLogP: 3.46
• TPSA: 99.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The IUPAC name of (1S,5S,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 159027920) is (1S,5S,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

What is the SMILES notation for (1S,5S,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The canonical SMILES for (1S,5S,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is C#CCOc1cnc2c(Cc3cnc(F)c([C@@]4(C)N=C(N)S[C@@]5(C(F)F)C[C@@H]45)c3)nccc2n1.

What is the InChIKey of (1S,5S,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The InChIKey is JUMWUFRTVSZINS-FNVCAUGXSA-N. The full InChI is InChI=1S/C23H19F3N6OS/c1-3-6-33-17-11-29-18-14(31-17)4-5-28-15(18)8-12-7-13(19(24)30-10-12)22(2)16-9-23(16,20(25)26)34-21(27)32-22/h1,4-5,7,10-11,16,20H,6,8-9H2,2H3,(H2,27,32)/t16-,22+,23-/m0/s1.

What are the key properties of (1S,5S,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

(1S,5S,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 484.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 159027920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).