N-[3-[(1S,5R,6S)-3-amino-1-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

C₂₄H₂₃F₅N₆O₃S — CID 118865917

About N-[3-[(1S,5R,6S)-3-amino-1-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

N-[3-[(1S,5R,6S)-3-amino-1-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (PubChem CID 118865917) has the molecular formula C₂₄H₂₃F₅N₆O₃S and a molecular weight of 570.54 g/mol. Its IUPAC name is N-[3-[(1S,5R,6S)-3-amino-1-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(1S,5R,6S)-3-amino-1-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
• PubChem CID: 118865917
• Molecular Formula: C₂₄H₂₃F₅N₆O₃S
• Molecular Weight: 570.54 g/mol
• Exact Mass: 570.15
• IUPAC Name: N-[3-[(1S,5R,6S)-3-amino-1-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
• SMILES: C[C@@]1(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CC[C@@H](F)C3)C[C@@H]12
• InChI: InChI=1S/C24H23F5N6O3S/c1-22(17-7-23(17,39-21(30)34-22)20(37)35-5-4-12(25)10-35)14-6-13(2-3-15(14)26)33-19(36)16-8-32-18(9-31-16)38-11-24(27,28)29/h2-3,6,8-9,12,17H,4-5,7,10-11H2,1H3,(H2,30,34)(H,33,36)/t12-,17+,22+,23+/m1/s1
• InChIKey: XCVCPWYOVVQNJH-CYYUJKAOSA-N
• XLogP: 3.41
• TPSA: 122.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.54
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5R,6S)-3-amino-1-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?

The IUPAC name of N-[3-[(1S,5R,6S)-3-amino-1-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (CID 118865917) is N-[3-[(1S,5R,6S)-3-amino-1-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.

What is the SMILES notation for N-[3-[(1S,5R,6S)-3-amino-1-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?

The canonical SMILES for N-[3-[(1S,5R,6S)-3-amino-1-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CC[C@@H](F)C3)C[C@@H]12.

What is the InChIKey of N-[3-[(1S,5R,6S)-3-amino-1-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?

The InChIKey is XCVCPWYOVVQNJH-CYYUJKAOSA-N. The full InChI is InChI=1S/C24H23F5N6O3S/c1-22(17-7-23(17,39-21(30)34-22)20(37)35-5-4-12(25)10-35)14-6-13(2-3-15(14)26)33-19(36)16-8-32-18(9-31-16)38-11-24(27,28)29/h2-3,6,8-9,12,17H,4-5,7,10-11H2,1H3,(H2,30,34)(H,33,36)/t12-,17+,22+,23+/m1/s1.

What are the key properties of N-[3-[(1S,5R,6S)-3-amino-1-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?

N-[3-[(1S,5R,6S)-3-amino-1-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide has a molecular weight of 570.54 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1S,5R,6S)-3-amino-1-[(3R)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 118865917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118865917 — identifiers, structure, computed properties (public domain)

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