(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

C20H33FN4O — CID 46851800

IUPAC(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(C)[C@H](CN2CCCC2)CC[C@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C20H33FN4O/c1-19(2)15(13-24-8-4-5-9-24)6-7-20(19,3)23-12-18(26)25-14-16(21)10-17(25)11-22/h15-17,23H,4-10,12-14H2,1-3H3/t15-,16-,17-,20-/m0/s1
InChIKeyIPPFNOFFNWNVBC-BOSXTWCSSA-N
MW364.51 g/mol
LogP2.33
Rot. Bonds5

About (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 46851800) has the molecular formula C20H33FN4O and a molecular weight of 364.51 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID46851800
Molecular FormulaC20H33FN4O
Molecular Weight364.51 g/mol
Exact Mass364.26
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(C)[C@H](CN2CCCC2)CC[C@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C20H33FN4O/c1-19(2)15(13-24-8-4-5-9-24)6-7-20(19,3)23-12-18(26)25-14-16(21)10-17(25)11-22/h15-17,23H,4-10,12-14H2,1-3H3/t15-,16-,17-,20-/m0/s1
InChIKeyIPPFNOFFNWNVBC-BOSXTWCSSA-N
XLogP2.33
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 46851800) is (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is CC1(C)[C@H](CN2CCCC2)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-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is IPPFNOFFNWNVBC-BOSXTWCSSA-N. The full InChI is InChI=1S/C20H33FN4O/c1-19(2)15(13-24-8-4-5-9-24)6-7-20(19,3)23-12-18(26)25-14-16(21)10-17(25)11-22/h15-17,23H,4-10,12-14H2,1-3H3/t15-,16-,17-,20-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 364.51 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 46851800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).