(2S,4R,5S)-N-[(3R)-1-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]-3-methyl-3-[2-(trifluoromethyl)prop-2-enylideneamino]aziridin-2-yl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-(methylsulfanylmethyl)pyrrolidine-2-carboxamide

C25H29F8N5O3S2 — CID 162596790

About (2S,4R,5S)-N-[(3R)-1-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]-3-methyl-3-[2-(trifluoromethyl)prop-2-enylideneamino]aziridin-2-yl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-(methylsulfanylmethyl)pyrrolidine-2-carboxamide

(2S,4R,5S)-N-[(3R)-1-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]-3-methyl-3-[2-(trifluoromethyl)prop-2-enylideneamino]aziridin-2-yl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-(methylsulfanylmethyl)pyrrolidine-2-carboxamide (PubChem CID 162596790) has the molecular formula C25H29F8N5O3S2 and a molecular weight of 663.66 g/mol. Its IUPAC name is (2S,4R,5S)-N-[(3R)-1-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]-3-methyl-3-[2-(trifluoromethyl)prop-2-enylideneamino]aziridin-2-yl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-(methylsulfanylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R,5S)-N-[(3R)-1-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]-3-methyl-3-[2-(trifluoromethyl)prop-2-enylideneamino]aziridin-2-yl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-(methylsulfanylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 162596790
• Molecular Formula: C25H29F8N5O3S2
• Molecular Weight: 663.66 g/mol
• Exact Mass: 663.16
• IUPAC Name: (2S,4R,5S)-N-[(3R)-1-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]-3-methyl-3-[2-(trifluoromethyl)prop-2-enylideneamino]aziridin-2-yl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-(methylsulfanylmethyl)pyrrolidine-2-carboxamide
• SMILES: C=C(C=N[C@@]1(C)C(N(CSC)C(=O)[C@@H]2C[C@@H](F)[C@H](C)N2S(=O)(=O)c2ccc(F)cc2)N1/C(=N/CC)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C25H29F8N5O3S2/c1-6-34-21(25(31,32)33)37-22(23(37,4)35-12-14(2)24(28,29)30)36(13-42-5)20(39)19-11-18(27)15(3)38(19)43(40,41)17-9-7-16(26)8-10-17/h7-10,12,15,18-19,22H,2,6,11,13H2,1,3-5H3/b34-21+,35-12?/t15-,18+,19-,22?,23+,37?/m0/s1
• InChIKey: JNCJZSZXAZRFHZ-IBWJZUJASA-N
• XLogP: 4.99
• TPSA: 85.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.66
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-N-[(3R)-1-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]-3-methyl-3-[2-(trifluoromethyl)prop-2-enylideneamino]aziridin-2-yl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-(methylsulfanylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R,5S)-N-[(3R)-1-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]-3-methyl-3-[2-(trifluoromethyl)prop-2-enylideneamino]aziridin-2-yl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-(methylsulfanylmethyl)pyrrolidine-2-carboxamide (CID 162596790) is (2S,4R,5S)-N-[(3R)-1-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]-3-methyl-3-[2-(trifluoromethyl)prop-2-enylideneamino]aziridin-2-yl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-(methylsulfanylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R,5S)-N-[(3R)-1-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]-3-methyl-3-[2-(trifluoromethyl)prop-2-enylideneamino]aziridin-2-yl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-(methylsulfanylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R,5S)-N-[(3R)-1-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]-3-methyl-3-[2-(trifluoromethyl)prop-2-enylideneamino]aziridin-2-yl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-(methylsulfanylmethyl)pyrrolidine-2-carboxamide is C=C(C=N[C@@]1(C)C(N(CSC)C(=O)[C@@H]2C[C@@H](F)[C@H](C)N2S(=O)(=O)c2ccc(F)cc2)N1/C(=N/CC)C(F)(F)F)C(F)(F)F.

What is the InChIKey of (2S,4R,5S)-N-[(3R)-1-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]-3-methyl-3-[2-(trifluoromethyl)prop-2-enylideneamino]aziridin-2-yl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-(methylsulfanylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is JNCJZSZXAZRFHZ-IBWJZUJASA-N. The full InChI is InChI=1S/C25H29F8N5O3S2/c1-6-34-21(25(31,32)33)37-22(23(37,4)35-12-14(2)24(28,29)30)36(13-42-5)20(39)19-11-18(27)15(3)38(19)43(40,41)17-9-7-16(26)8-10-17/h7-10,12,15,18-19,22H,2,6,11,13H2,1,3-5H3/b34-21+,35-12?/t15-,18+,19-,22?,23+,37?/m0/s1.

What are the key properties of (2S,4R,5S)-N-[(3R)-1-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]-3-methyl-3-[2-(trifluoromethyl)prop-2-enylideneamino]aziridin-2-yl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-(methylsulfanylmethyl)pyrrolidine-2-carboxamide?

(2S,4R,5S)-N-[(3R)-1-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]-3-methyl-3-[2-(trifluoromethyl)prop-2-enylideneamino]aziridin-2-yl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-(methylsulfanylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 663.66 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S)-N-[(3R)-1-[N-ethyl-C-(trifluoromethyl)carbonimidoyl]-3-methyl-3-[2-(trifluoromethyl)prop-2-enylideneamino]aziridin-2-yl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-(methylsulfanylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 162596790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).