5-chloro-N-[(2S)-3-(3-cyanophenyl)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide

C38H38ClF5N6O8S — CID 134297620

About 5-chloro-N-[(2S)-3-(3-cyanophenyl)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide

5-chloro-N-[(2S)-3-(3-cyanophenyl)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 134297620) has the molecular formula C38H38ClF5N6O8S and a molecular weight of 869.27 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-(3-cyanophenyl)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-3-(3-cyanophenyl)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide
• PubChem CID: 134297620
• Molecular Formula: C38H38ClF5N6O8S
• Molecular Weight: 869.27 g/mol
• Exact Mass: 868.21
• IUPAC Name: 5-chloro-N-[(2S)-3-(3-cyanophenyl)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide
• SMILES: COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3cccc(C#N)c3)NC(=O)c3ccc(Cl)cn3)C2)cc1
• InChI: InChI=1S/C38H38ClF5N6O8S/c1-21(2)31(32(51)38(43,44)36(55)47-20-37(40,41)42)49-34(53)30-15-27(59(56,57)19-22-7-10-26(58-3)11-8-22)18-50(30)35(54)29(14-23-5-4-6-24(13-23)16-45)48-33(52)28-12-9-25(39)17-46-28/h4-13,17,21,27,29-31H,14-15,18-20H2,1-3H3,(H,47,55)(H,48,52)(H,49,53)/t27-,29+,30+,31+/m1/s1
• InChIKey: NRTVVHHPXZSWNX-SPQIZYAFSA-N
• XLogP: 3.56
• TPSA: 204.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	869.27
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-3-(3-cyanophenyl)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S)-3-(3-cyanophenyl)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 134297620) is 5-chloro-N-[(2S)-3-(3-cyanophenyl)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2S)-3-(3-cyanophenyl)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-3-(3-cyanophenyl)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide is COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3cccc(C#N)c3)NC(=O)c3ccc(Cl)cn3)C2)cc1.

What is the InChIKey of 5-chloro-N-[(2S)-3-(3-cyanophenyl)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide?

The InChIKey is NRTVVHHPXZSWNX-SPQIZYAFSA-N. The full InChI is InChI=1S/C38H38ClF5N6O8S/c1-21(2)31(32(51)38(43,44)36(55)47-20-37(40,41)42)49-34(53)30-15-27(59(56,57)19-22-7-10-26(58-3)11-8-22)18-50(30)35(54)29(14-23-5-4-6-24(13-23)16-45)48-33(52)28-12-9-25(39)17-46-28/h4-13,17,21,27,29-31H,14-15,18-20H2,1-3H3,(H,47,55)(H,48,52)(H,49,53)/t27-,29+,30+,31+/m1/s1.

What are the key properties of 5-chloro-N-[(2S)-3-(3-cyanophenyl)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide?

5-chloro-N-[(2S)-3-(3-cyanophenyl)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 869.27 g/mol, XLogP of 3.56, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-3-(3-cyanophenyl)-1-[(2S,4R)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 134297620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).