(2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride

C18H23Cl2N5O — CID 67506711

IUPAC(2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(CN[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1
InChIInChI=1S/C18H21N5O.2ClH/c19-9-13-3-5-14(6-4-13)11-21-15-8-17(22-12-15)18(24)23-7-1-2-16(23)10-20;;/h3-6,15-17,21-22H,1-2,7-8,11-12H2;2*1H/t15-,16-,17-;;/m0../s1
InChIKeyWZCOEKBOZLGSQR-ZQGHYHNTSA-N
MW396.32 g/mol
LogP1.74
Rot. Bonds4

About (2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride

(2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride (PubChem CID 67506711) has the molecular formula C18H23Cl2N5O and a molecular weight of 396.32 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
PubChem CID67506711
Molecular FormulaC18H23Cl2N5O
Molecular Weight396.32 g/mol
Exact Mass395.13
IUPAC Name(2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(CN[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1
InChIInChI=1S/C18H21N5O.2ClH/c19-9-13-3-5-14(6-4-13)11-21-15-8-17(22-12-15)18(24)23-7-1-2-16(23)10-20;;/h3-6,15-17,21-22H,1-2,7-8,11-12H2;2*1H/t15-,16-,17-;;/m0../s1
InChIKeyWZCOEKBOZLGSQR-ZQGHYHNTSA-N
XLogP1.74
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 67506377
2-amino-N-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetamide
CID 67506583
2-amino-N-[(3S,5S)-5-(2-cyanopyrrolidine-1-carbonyl)pyrrolidin-3-yl]acetamide
CID 67506586
1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 67507087
N-[5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
CID 67506426
(2S)-1-[4-(cyclohexylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 67506593
1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 67506829
(2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 67506790
bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 10188478
3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid
CID 87953522
1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 91248515
4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile
CID 86331368

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride?
The IUPAC name of (2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride (CID 67506711) is (2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride.
What is the SMILES notation for (2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride?
The canonical SMILES for (2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(CN[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1.
What is the InChIKey of (2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride?
The InChIKey is WZCOEKBOZLGSQR-ZQGHYHNTSA-N. The full InChI is InChI=1S/C18H21N5O.2ClH/c19-9-13-3-5-14(6-4-13)11-21-15-8-17(22-12-15)18(24)23-7-1-2-16(23)10-20;;/h3-6,15-17,21-22H,1-2,7-8,11-12H2;2*1H/t15-,16-,17-;;/m0../s1.
What are the key properties of (2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride?
(2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride has a molecular weight of 396.32 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride is sourced from PubChem (CID 67506711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).