(2S,4S)-1-[2-[[(1S,3S)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C22H34FN5O2 — CID 46852283

IUPAC(2S,4S)-1-[2-[[(1S,3S)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(C)c1nc(C[C@@H]2CC[C@](C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C2(C)C)no1
InChIInChI=1S/C22H34FN5O2/c1-20(2,3)19-26-17(27-30-19)9-14-7-8-22(6,21(14,4)5)25-12-18(29)28-13-15(23)10-16(28)11-24/h14-16,25H,7-10,12-13H2,1-6H3/t14-,15-,16-,22-/m0/s1
InChIKeyUVJHVZBCPGSZEY-WMUXEFRJSA-N
MW419.55 g/mol
LogP3.16
Rot. Bonds5

About (2S,4S)-1-[2-[[(1S,3S)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[(1S,3S)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 46852283) has the molecular formula C22H34FN5O2 and a molecular weight of 419.55 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[(1S,3S)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[(1S,3S)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID46852283
Molecular FormulaC22H34FN5O2
Molecular Weight419.55 g/mol
Exact Mass419.27
IUPAC Name(2S,4S)-1-[2-[[(1S,3S)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(C)c1nc(C[C@@H]2CC[C@](C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C2(C)C)no1
InChIInChI=1S/C22H34FN5O2/c1-20(2,3)19-26-17(27-30-19)9-14-7-8-22(6,21(14,4)5)25-12-18(29)28-13-15(23)10-16(28)11-24/h14-16,25H,7-10,12-13H2,1-6H3/t14-,15-,16-,22-/m0/s1
InChIKeyUVJHVZBCPGSZEY-WMUXEFRJSA-N
XLogP3.16
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-1-[2-[[(1S,3S)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[(1S,3S)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[(1S,3S)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 46852283) is (2S,4S)-1-[2-[[(1S,3S)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[(1S,3S)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[(1S,3S)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is CC(C)(C)c1nc(C[C@@H]2CC[C@](C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C2(C)C)no1.
What is the InChIKey of (2S,4S)-1-[2-[[(1S,3S)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is UVJHVZBCPGSZEY-WMUXEFRJSA-N. The full InChI is InChI=1S/C22H34FN5O2/c1-20(2,3)19-26-17(27-30-19)9-14-7-8-22(6,21(14,4)5)25-12-18(29)28-13-15(23)10-16(28)11-24/h14-16,25H,7-10,12-13H2,1-6H3/t14-,15-,16-,22-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[(1S,3S)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[(1S,3S)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 419.55 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[(1S,3S)-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 46852283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).