(2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid

C20H29F4N5O5S — CID 87401900

IUPAC(2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid
SMILESCC1(C)[C@H](Cc2noc(C(F)(F)F)n2)CC[C@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.CS(=O)(=O)O
InChIInChI=1S/C19H25F4N5O2.CH4O3S/c1-17(2)11(6-14-26-16(30-27-14)19(21,22)23)4-5-18(17,3)25-9-15(29)28-10-12(20)7-13(28)8-24;1-5(2,3)4/h11-13,25H,4-7,9-10H2,1-3H3;1H3,(H,2,3,4)/t11-,12-,13-,18-;/m0./s1
InChIKeyARNDRTSWEMJVRQ-URZJWRBXSA-N
MW527.54 g/mol
LogP2.38
Rot. Bonds5

About (2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid

(2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid (PubChem CID 87401900) has the molecular formula C20H29F4N5O5S and a molecular weight of 527.54 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid
PubChem CID87401900
Molecular FormulaC20H29F4N5O5S
Molecular Weight527.54 g/mol
Exact Mass527.18
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid
SMILESCC1(C)[C@H](Cc2noc(C(F)(F)F)n2)CC[C@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.CS(=O)(=O)O
InChIInChI=1S/C19H25F4N5O2.CH4O3S/c1-17(2)11(6-14-26-16(30-27-14)19(21,22)23)4-5-18(17,3)25-9-15(29)28-10-12(20)7-13(28)8-24;1-5(2,3)4/h11-13,25H,4-7,9-10H2,1-3H3;1H3,(H,2,3,4)/t11-,12-,13-,18-;/m0./s1
InChIKeyARNDRTSWEMJVRQ-URZJWRBXSA-N
XLogP2.38
TPSA149.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid (CID 87401900) is (2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid is CC1(C)[C@H](Cc2noc(C(F)(F)F)n2)CC[C@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.CS(=O)(=O)O.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid?
The InChIKey is ARNDRTSWEMJVRQ-URZJWRBXSA-N. The full InChI is InChI=1S/C19H25F4N5O2.CH4O3S/c1-17(2)11(6-14-26-16(30-27-14)19(21,22)23)4-5-18(17,3)25-9-15(29)28-10-12(20)7-13(28)8-24;1-5(2,3)4/h11-13,25H,4-7,9-10H2,1-3H3;1H3,(H,2,3,4)/t11-,12-,13-,18-;/m0./s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid?
(2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid has a molecular weight of 527.54 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid is sourced from PubChem (CID 87401900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).