4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide

C26H29ClN4O — CID 118003444

IUPAC4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCCN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H](Cc3ccc(Cl)nc3)N2)cc1
InChIInChI=1S/C26H29ClN4O/c1-2-31(18-21-4-3-13-28-16-21)26(32)22-8-5-19(6-9-22)14-23-10-11-24(30-23)15-20-7-12-25(27)29-17-20/h3-9,12-13,16-17,23-24,30H,2,10-11,14-15,18H2,1H3/t23-,24+/m0/s1
InChIKeyMVVFPGMSUCYIFL-BJKOFHAPSA-N
MW449.00 g/mol
LogP4.70
Rot. Bonds8

About 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide

4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 118003444) has the molecular formula C26H29ClN4O and a molecular weight of 449.00 g/mol. Its IUPAC name is 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID118003444
Molecular FormulaC26H29ClN4O
Molecular Weight449.00 g/mol
Exact Mass448.20
IUPAC Name4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCCN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H](Cc3ccc(Cl)nc3)N2)cc1
InChIInChI=1S/C26H29ClN4O/c1-2-31(18-21-4-3-13-28-16-21)26(32)22-8-5-19(6-9-22)14-23-10-11-24(30-23)15-20-7-12-25(27)29-17-20/h3-9,12-13,16-17,23-24,30H,2,10-11,14-15,18H2,1H3/t23-,24+/m0/s1
InChIKeyMVVFPGMSUCYIFL-BJKOFHAPSA-N
XLogP4.70
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide
CID 118003415
N-benzyl-N-ethylpyridine-3-carboxamide;hydrochloride
CID 110755487
N-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 87720740
4-(dimethylamino)-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 91833864
4-chloro-N-(pyridin-3-ylmethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]benzamide
CID 129343993
4-chloro-N-(pyridin-3-ylmethyl)-N-[[(3R)-pyrrolidin-3-yl]methyl]benzamide
CID 129343994
5-propyl-N,N-bis(pyridin-3-ylmethyl)pyrazolidine-3-carboxamide
CID 75257558
1-N,1-N,4-N-triethyl-4-N-pyridin-3-ylbenzene-1,4-dicarboxamide
CID 46932084
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 139943938
6-chloro-N-ethyl-N-(furan-2-ylmethyl)pyridine-3-carboxamide
CID 60738011
N,N-diethyl-4-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 52541173
4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide
CID 123824767

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide (CID 118003444) is 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide is CCN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H](Cc3ccc(Cl)nc3)N2)cc1.
What is the InChIKey of 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is MVVFPGMSUCYIFL-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H29ClN4O/c1-2-31(18-21-4-3-13-28-16-21)26(32)22-8-5-19(6-9-22)14-23-10-11-24(30-23)15-20-7-12-25(27)29-17-20/h3-9,12-13,16-17,23-24,30H,2,10-11,14-15,18H2,1H3/t23-,24+/m0/s1.
What are the key properties of 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide?
4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 449.00 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 118003444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).