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

C38H39F5N6O8S — CID 134283991

IUPACN-[(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
SMILESCOc1ccc(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)c3ccccn3)C2)cc1
InChIInChI=1S/C38H39F5N6O8S/c1-22(2)31(32(50)38(42,43)36(54)46-21-37(39,40)41)48-34(52)30-17-27(58(55,56)20-23-10-12-26(57-3)13-11-23)19-49(30)35(53)29(16-24-7-6-8-25(15-24)18-44)47-33(51)28-9-4-5-14-45-28/h4-15,22,27,29-31H,16-17,19-21H2,1-3H3,(H,46,54)(H,47,51)(H,48,52)/t27-,29+,30+,31+/m1/s1
InChIKeyGCXKEZQVMCVYAP-SPQIZYAFSA-N
MW834.82 g/mol
LogP2.91
Rot. Bonds16

About 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

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 134283991) has the molecular formula C38H39F5N6O8S and a molecular weight of 834.82 g/mol. Its IUPAC name is 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 NameN-[(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 CID134283991
Molecular FormulaC38H39F5N6O8S
Molecular Weight834.82 g/mol
Exact Mass834.25
IUPAC NameN-[(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
SMILESCOc1ccc(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)c3ccccn3)C2)cc1
InChIInChI=1S/C38H39F5N6O8S/c1-22(2)31(32(50)38(42,43)36(54)46-21-37(39,40)41)48-34(52)30-17-27(58(55,56)20-23-10-12-26(57-3)13-11-23)19-49(30)35(53)29(16-24-7-6-8-25(15-24)18-44)47-33(51)28-9-4-5-14-45-28/h4-15,22,27,29-31H,16-17,19-21H2,1-3H3,(H,46,54)(H,47,51)(H,48,52)/t27-,29+,30+,31+/m1/s1
InChIKeyGCXKEZQVMCVYAP-SPQIZYAFSA-N
XLogP2.91
TPSA204.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500834.82
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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 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 134283991) is 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 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 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)c3ccccn3)C2)cc1.
What is the InChIKey of 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 GCXKEZQVMCVYAP-SPQIZYAFSA-N. The full InChI is InChI=1S/C38H39F5N6O8S/c1-22(2)31(32(50)38(42,43)36(54)46-21-37(39,40)41)48-34(52)30-17-27(58(55,56)20-23-10-12-26(57-3)13-11-23)19-49(30)35(53)29(16-24-7-6-8-25(15-24)18-44)47-33(51)28-9-4-5-14-45-28/h4-15,22,27,29-31H,16-17,19-21H2,1-3H3,(H,46,54)(H,47,51)(H,48,52)/t27-,29+,30+,31+/m1/s1.
What are the key properties of 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?
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 834.82 g/mol, XLogP of 2.91, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 134283991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).