(2S,4S)-1-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C19H22FN5O — CID 10111068

IUPAC(2S,4S)-1-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1ccc(N2CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)cc1
InChIInChI=1S/C19H22FN5O/c20-15-9-18(11-22)25(13-15)19(26)12-23-16-5-7-24(8-6-16)17-3-1-14(10-21)2-4-17/h1-4,15-16,18,23H,5-9,12-13H2/t15-,18-/m0/s1
InChIKeyGNEGIQBBJHDFFN-YJBOKZPZSA-N
MW355.42 g/mol
LogP1.58
Rot. Bonds4

About (2S,4S)-1-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10111068) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10111068
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name(2S,4S)-1-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1ccc(N2CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)cc1
InChIInChI=1S/C19H22FN5O/c20-15-9-18(11-22)25(13-15)19(26)12-23-16-5-7-24(8-6-16)17-3-1-14(10-21)2-4-17/h1-4,15-16,18,23H,5-9,12-13H2/t15-,18-/m0/s1
InChIKeyGNEGIQBBJHDFFN-YJBOKZPZSA-N
XLogP1.58
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10111068) is (2S,4S)-1-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#Cc1ccc(N2CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)cc1.
What is the InChIKey of (2S,4S)-1-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is GNEGIQBBJHDFFN-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H22FN5O/c20-15-9-18(11-22)25(13-15)19(26)12-23-16-5-7-24(8-6-16)17-3-1-14(10-21)2-4-17/h1-4,15-16,18,23H,5-9,12-13H2/t15-,18-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 355.42 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10111068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).