(2S,4S)-1-[2-chloro-5-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide

C26H31ClN4O — CID 87715987

IUPAC(2S,4S)-1-[2-chloro-5-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NCC#N)N(c2cc(-c3ccc(CCN4CCCC4)cc3)ccc2Cl)C1
InChIInChI=1S/C26H31ClN4O/c1-19-16-25(26(32)29-12-11-28)31(18-19)24-17-22(8-9-23(24)27)21-6-4-20(5-7-21)10-15-30-13-2-3-14-30/h4-9,17,19,25H,2-3,10,12-16,18H2,1H3,(H,29,32)/t19-,25-/m0/s1
InChIKeyWQRRWAOGSWMASB-DFBJGRDBSA-N
MW451.01 g/mol
LogP4.50
Rot. Bonds7

About (2S,4S)-1-[2-chloro-5-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide

(2S,4S)-1-[2-chloro-5-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide (PubChem CID 87715987) has the molecular formula C26H31ClN4O and a molecular weight of 451.01 g/mol. Its IUPAC name is (2S,4S)-1-[2-chloro-5-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[2-chloro-5-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide
PubChem CID87715987
Molecular FormulaC26H31ClN4O
Molecular Weight451.01 g/mol
Exact Mass450.22
IUPAC Name(2S,4S)-1-[2-chloro-5-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NCC#N)N(c2cc(-c3ccc(CCN4CCCC4)cc3)ccc2Cl)C1
InChIInChI=1S/C26H31ClN4O/c1-19-16-25(26(32)29-12-11-28)31(18-19)24-17-22(8-9-23(24)27)21-6-4-20(5-7-21)10-15-30-13-2-3-14-30/h4-9,17,19,25H,2-3,10,12-16,18H2,1H3,(H,29,32)/t19-,25-/m0/s1
InChIKeyWQRRWAOGSWMASB-DFBJGRDBSA-N
XLogP4.50
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.01
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze (2S,4S)-1-[2-chloro-5-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(2-chloro-5-phenylphenyl)-N-(cyanomethyl)pyrrolidine-2-carboxamide
CID 91400689
N-[4-(2-pyrrolidin-1-ylethyl)phenyl]acetamide
CID 60575256
N-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide
CID 22235893
2-(3,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]acetamide
CID 60575166
1-[[4-[4-(2-piperidin-1-ylethyl)phenyl]phenyl]methyl]piperidine
CID 25147728
(2S,4S)-N-(4-chloro-3-phenylphenyl)-1-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide
CID 87957302
1-[2-(4-chlorophenyl)ethyl]pyrrolidine
CID 22364204
1-[2-(3,4-dichlorophenyl)ethyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 558444
bis[4-(2-pyrrolidin-1-ylethyl)phenyl]methanone
CID 57106697
1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 60505162
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 28567688
2-chloro-5-(diethylsulfamoyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide
CID 60575411

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-chloro-5-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[2-chloro-5-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide (CID 87715987) is (2S,4S)-1-[2-chloro-5-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[2-chloro-5-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[2-chloro-5-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide is C[C@H]1C[C@@H](C(=O)NCC#N)N(c2cc(-c3ccc(CCN4CCCC4)cc3)ccc2Cl)C1.
What is the InChIKey of (2S,4S)-1-[2-chloro-5-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide?
The InChIKey is WQRRWAOGSWMASB-DFBJGRDBSA-N. The full InChI is InChI=1S/C26H31ClN4O/c1-19-16-25(26(32)29-12-11-28)31(18-19)24-17-22(8-9-23(24)27)21-6-4-20(5-7-21)10-15-30-13-2-3-14-30/h4-9,17,19,25H,2-3,10,12-16,18H2,1H3,(H,29,32)/t19-,25-/m0/s1.
What are the key properties of (2S,4S)-1-[2-chloro-5-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide?
(2S,4S)-1-[2-chloro-5-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide has a molecular weight of 451.01 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-chloro-5-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 87715987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).