(2S,4S)-1-[2-[[(1S,3R)-3-amino-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C21H33FN6O2 — CID 130315447

IUPAC(2S,4S)-1-[2-[[(1S,3R)-3-amino-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)c1nc(C[C@]2(N)CC[C@](C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C2(C)C)no1
InChIInChI=1S/C21H33FN6O2/c1-13(2)18-26-16(27-30-18)9-21(24)7-6-20(5,19(21,3)4)25-11-17(29)28-12-14(22)8-15(28)10-23/h13-15,25H,6-9,11-12,24H2,1-5H3/t14-,15-,20-,21+/m0/s1
InChIKeyDPRGZHMGQRPUMM-LATRNWQMSA-N
MW420.53 g/mol
LogP2.06
Rot. Bonds6

About (2S,4S)-1-[2-[[(1S,3R)-3-amino-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[(1S,3R)-3-amino-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 130315447) has the molecular formula C21H33FN6O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[(1S,3R)-3-amino-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[(1S,3R)-3-amino-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID130315447
Molecular FormulaC21H33FN6O2
Molecular Weight420.53 g/mol
Exact Mass420.26
IUPAC Name(2S,4S)-1-[2-[[(1S,3R)-3-amino-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)c1nc(C[C@]2(N)CC[C@](C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C2(C)C)no1
InChIInChI=1S/C21H33FN6O2/c1-13(2)18-26-16(27-30-18)9-21(24)7-6-20(5,19(21,3)4)25-11-17(29)28-12-14(22)8-15(28)10-23/h13-15,25H,6-9,11-12,24H2,1-5H3/t14-,15-,20-,21+/m0/s1
InChIKeyDPRGZHMGQRPUMM-LATRNWQMSA-N
XLogP2.06
TPSA121.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4S)-1-[2-[[(1S,3R)-3-amino-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]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,3R)-3-amino-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[(1S,3R)-3-amino-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 130315447) is (2S,4S)-1-[2-[[(1S,3R)-3-amino-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[(1S,3R)-3-amino-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[(1S,3R)-3-amino-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is CC(C)c1nc(C[C@]2(N)CC[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,3R)-3-amino-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is DPRGZHMGQRPUMM-LATRNWQMSA-N. The full InChI is InChI=1S/C21H33FN6O2/c1-13(2)18-26-16(27-30-18)9-21(24)7-6-20(5,19(21,3)4)25-11-17(29)28-12-14(22)8-15(28)10-23/h13-15,25H,6-9,11-12,24H2,1-5H3/t14-,15-,20-,21+/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[(1S,3R)-3-amino-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[(1S,3R)-3-amino-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 420.53 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[(1S,3R)-3-amino-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 130315447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).