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

C21H35FN4O — CID 46851802

IUPAC(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(piperidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(C)[C@H](CN2CCCCC2)CC[C@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C21H35FN4O/c1-20(2)16(14-25-9-5-4-6-10-25)7-8-21(20,3)24-13-19(27)26-15-17(22)11-18(26)12-23/h16-18,24H,4-11,13-15H2,1-3H3/t16-,17-,18-,21-/m0/s1
InChIKeyCSUJAAQLHRTEHY-NTLWEQJWSA-N
MW378.54 g/mol
LogP2.72
Rot. Bonds5

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

(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(piperidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 46851802) has the molecular formula C21H35FN4O and a molecular weight of 378.54 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(piperidin-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-(piperidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID46851802
Molecular FormulaC21H35FN4O
Molecular Weight378.54 g/mol
Exact Mass378.28
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(piperidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(C)[C@H](CN2CCCCC2)CC[C@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C21H35FN4O/c1-20(2)16(14-25-9-5-4-6-10-25)7-8-21(20,3)24-13-19(27)26-15-17(22)11-18(26)12-23/h16-18,24H,4-11,13-15H2,1-3H3/t16-,17-,18-,21-/m0/s1
InChIKeyCSUJAAQLHRTEHY-NTLWEQJWSA-N
XLogP2.72
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.72
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-(piperidin-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-(piperidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 46851802) is (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(piperidin-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-(piperidin-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-(piperidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is CC1(C)[C@H](CN2CCCCC2)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-(piperidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is CSUJAAQLHRTEHY-NTLWEQJWSA-N. The full InChI is InChI=1S/C21H35FN4O/c1-20(2)16(14-25-9-5-4-6-10-25)7-8-21(20,3)24-13-19(27)26-15-17(22)11-18(26)12-23/h16-18,24H,4-11,13-15H2,1-3H3/t16-,17-,18-,21-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(piperidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(piperidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 378.54 g/mol, XLogP of 2.72, 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-(piperidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 46851802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).