4-(5-chloro-2-pyridinyl)-N-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]piperazine-1-carboxamide

C21H24ClN5O — CID 75464215

IUPAC4-(5-chloro-2-pyridinyl)-N-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(N2CC=CC2)cc1)N1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H24ClN5O/c22-18-5-8-20(23-16-18)26-11-13-27(14-12-26)21(28)24-15-17-3-6-19(7-4-17)25-9-1-2-10-25/h1-8,16H,9-15H2,(H,24,28)
InChIKeyRIDLRUGKMYAASU-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.14
Rot. Bonds4

About 4-(5-chloro-2-pyridinyl)-N-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]piperazine-1-carboxamide

4-(5-chloro-2-pyridinyl)-N-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 75464215) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-(5-chloro-2-pyridinyl)-N-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5-chloro-2-pyridinyl)-N-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID75464215
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name4-(5-chloro-2-pyridinyl)-N-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(N2CC=CC2)cc1)N1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H24ClN5O/c22-18-5-8-20(23-16-18)26-11-13-27(14-12-26)21(28)24-15-17-3-6-19(7-4-17)25-9-1-2-10-25/h1-8,16H,9-15H2,(H,24,28)
InChIKeyRIDLRUGKMYAASU-UHFFFAOYSA-N
XLogP3.14
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-2-pyridinyl)-N-(2,3-dimethylbutyl)piperazine-1-carboxamide
CID 75464207
N-[(4-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 39705993
methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113107978
4-[[[4-(5-methoxy-2-pyridinyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019942
4-(4-chlorophenyl)-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]piperazine-1-carboxamide
CID 56762086
4-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155944947
4-(5-chloro-2-pyridinyl)-N-[3-(cyclopentylamino)-3-oxopropyl]piperazine-1-carboxamide
CID 86850577
4-(5-chloro-2-pyridinyl)-N-[(2R)-2-methoxy-3,3-dimethylbutyl]piperazine-1-carboxamide
CID 95905728
N-[(4-morpholin-4-ylphenyl)methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86831395
5-chloro-2-(2,5-dihydropyrrol-1-yl)pyridine
CID 172881511
N-[(4-chlorophenyl)methyl]-4-quinolin-8-ylpiperazine-1-carboxamide
CID 113107984
4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
CID 15356133

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-pyridinyl)-N-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(5-chloro-2-pyridinyl)-N-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]piperazine-1-carboxamide (CID 75464215) is 4-(5-chloro-2-pyridinyl)-N-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(5-chloro-2-pyridinyl)-N-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(5-chloro-2-pyridinyl)-N-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]piperazine-1-carboxamide is O=C(NCc1ccc(N2CC=CC2)cc1)N1CCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of 4-(5-chloro-2-pyridinyl)-N-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is RIDLRUGKMYAASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c22-18-5-8-20(23-16-18)26-11-13-27(14-12-26)21(28)24-15-17-3-6-19(7-4-17)25-9-1-2-10-25/h1-8,16H,9-15H2,(H,24,28).
What are the key properties of 4-(5-chloro-2-pyridinyl)-N-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]piperazine-1-carboxamide?
4-(5-chloro-2-pyridinyl)-N-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 397.91 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-pyridinyl)-N-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 75464215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).