4-[(2-bromophenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile

C21H21BrClN3O — CID 46224706

IUPAC4-[(2-bromophenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
SMILESCCC(=O)N1CC[C@H](N(Cc2ccccc2Br)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H21BrClN3O/c1-2-21(27)25-10-9-18(14-25)26(13-16-5-3-4-6-19(16)22)17-8-7-15(12-24)20(23)11-17/h3-8,11,18H,2,9-10,13-14H2,1H3/t18-/m0/s1
InChIKeyMNKMBYRMJVXBPK-SFHVURJKSA-N
MW446.78 g/mol
LogP4.99
Rot. Bonds5

About 4-[(2-bromophenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile

4-[(2-bromophenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile (PubChem CID 46224706) has the molecular formula C21H21BrClN3O and a molecular weight of 446.78 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
PubChem CID46224706
Molecular FormulaC21H21BrClN3O
Molecular Weight446.78 g/mol
Exact Mass445.06
IUPAC Name4-[(2-bromophenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
SMILESCCC(=O)N1CC[C@H](N(Cc2ccccc2Br)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H21BrClN3O/c1-2-21(27)25-10-9-18(14-25)26(13-16-5-3-4-6-19(16)22)17-8-7-15(12-24)20(23)11-17/h3-8,11,18H,2,9-10,13-14H2,1H3/t18-/m0/s1
InChIKeyMNKMBYRMJVXBPK-SFHVURJKSA-N
XLogP4.99
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.78
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The IUPAC name of 4-[(2-bromophenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile (CID 46224706) is 4-[(2-bromophenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[(2-bromophenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[(2-bromophenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile is CCC(=O)N1CC[C@H](N(Cc2ccccc2Br)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 4-[(2-bromophenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The InChIKey is MNKMBYRMJVXBPK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21BrClN3O/c1-2-21(27)25-10-9-18(14-25)26(13-16-5-3-4-6-19(16)22)17-8-7-15(12-24)20(23)11-17/h3-8,11,18H,2,9-10,13-14H2,1H3/t18-/m0/s1.
What are the key properties of 4-[(2-bromophenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
4-[(2-bromophenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile has a molecular weight of 446.78 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile is sourced from PubChem (CID 46224706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).