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

C19H25Cl2N5O — CID 67506377

IUPAC1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
SMILESCN(Cc1ccc(C#N)cc1)[C@@H]1CN[C@H](C(=O)N2CCCC2C#N)C1.Cl.Cl
InChIInChI=1S/C19H23N5O.2ClH/c1-23(13-15-6-4-14(10-20)5-7-15)17-9-18(22-12-17)19(25)24-8-2-3-16(24)11-21;;/h4-7,16-18,22H,2-3,8-9,12-13H2,1H3;2*1H/t16?,17-,18-;;/m0../s1
InChIKeyHYLWXJWPFUFGTG-DJARZULCSA-N
MW410.35 g/mol
LogP2.08
Rot. Bonds4

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

1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride (PubChem CID 67506377) has the molecular formula C19H25Cl2N5O and a molecular weight of 410.35 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
PubChem CID67506377
Molecular FormulaC19H25Cl2N5O
Molecular Weight410.35 g/mol
Exact Mass409.14
IUPAC Name1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
SMILESCN(Cc1ccc(C#N)cc1)[C@@H]1CN[C@H](C(=O)N2CCCC2C#N)C1.Cl.Cl
InChIInChI=1S/C19H23N5O.2ClH/c1-23(13-15-6-4-14(10-20)5-7-15)17-9-18(22-12-17)19(25)24-8-2-3-16(24)11-21;;/h4-7,16-18,22H,2-3,8-9,12-13H2,1H3;2*1H/t16?,17-,18-;;/m0../s1
InChIKeyHYLWXJWPFUFGTG-DJARZULCSA-N
XLogP2.08
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride?
The IUPAC name of 1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride (CID 67506377) is 1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride.
What is the SMILES notation for 1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride?
The canonical SMILES for 1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride is CN(Cc1ccc(C#N)cc1)[C@@H]1CN[C@H](C(=O)N2CCCC2C#N)C1.Cl.Cl.
What is the InChIKey of 1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride?
The InChIKey is HYLWXJWPFUFGTG-DJARZULCSA-N. The full InChI is InChI=1S/C19H23N5O.2ClH/c1-23(13-15-6-4-14(10-20)5-7-15)17-9-18(22-12-17)19(25)24-8-2-3-16(24)11-21;;/h4-7,16-18,22H,2-3,8-9,12-13H2,1H3;2*1H/t16?,17-,18-;;/m0../s1.
What are the key properties of 1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride?
1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride has a molecular weight of 410.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride is sourced from PubChem (CID 67506377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).