(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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Related Compounds

(2S,4S)-1-(2-(1-(4-cyano-3,5-difluorophenyl)piperidin-4-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10296151
4-[(3S,5S)-5-((S)-2-Cyano-pyrrolidine-1-carbonyl)-pyrrolidin-3-ylamino]-phthalonitrile
CID 11163434
(S)-1-[(2S,4S)-4-(4-Cyano-phenylamino)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonitrile
CID 44400485
N-(4-cyanophenyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
CID 4879932
N'-(4-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 3107635
N-[(4-fluorophenyl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 3349055
3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-phenylpropionamide
CID 11680991
4-[[(3S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]benzene-1,2-dicarbonitrile
CID 44590650
2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 118714497
2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2462073
2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(3-fluoro-4-methylphenyl)acetamide
CID 2539057

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).