(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

C20H33FN4O2 — CID 46851309

IUPAC(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(C)[C@@H](CN2CC[C@@H](O)C2)CC[C@@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C20H33FN4O2/c1-19(2)14(11-24-7-5-17(26)13-24)4-6-20(19,3)23-10-18(27)25-12-15(21)8-16(25)9-22/h14-17,23,26H,4-8,10-13H2,1-3H3/t14-,15+,16+,17-,20-/m1/s1
InChIKeyKMAHZOYOPBHUHL-YNIGFRRXSA-N
MW380.51 g/mol
LogP1.30
Rot. Bonds5

About (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 46851309) has the molecular formula C20H33FN4O2 and a molecular weight of 380.51 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID46851309
Molecular FormulaC20H33FN4O2
Molecular Weight380.51 g/mol
Exact Mass380.26
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(C)[C@@H](CN2CC[C@@H](O)C2)CC[C@@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C20H33FN4O2/c1-19(2)14(11-24-7-5-17(26)13-24)4-6-20(19,3)23-10-18(27)25-12-15(21)8-16(25)9-22/h14-17,23,26H,4-8,10-13H2,1-3H3/t14-,15+,16+,17-,20-/m1/s1
InChIKeyKMAHZOYOPBHUHL-YNIGFRRXSA-N
XLogP1.30
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 46851309) is (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is CC1(C)[C@@H](CN2CC[C@@H](O)C2)CC[C@@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is KMAHZOYOPBHUHL-YNIGFRRXSA-N. The full InChI is InChI=1S/C20H33FN4O2/c1-19(2)14(11-24-7-5-17(26)13-24)4-6-20(19,3)23-10-18(27)25-12-15(21)8-16(25)9-22/h14-17,23,26H,4-8,10-13H2,1-3H3/t14-,15+,16+,17-,20-/m1/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 380.51 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,2,2-trimethylcyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 46851309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).