4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide

C25H28ClN5O — CID 118003415

IUPAC4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide
SMILESCC(c1cnccn1)N(C)C(=O)c1ccc(C[C@@H]2CC[C@H](Cc3ccc(Cl)nc3)N2)cc1
InChIInChI=1S/C25H28ClN5O/c1-17(23-16-27-11-12-28-23)31(2)25(32)20-6-3-18(4-7-20)13-21-8-9-22(30-21)14-19-5-10-24(26)29-15-19/h3-7,10-12,15-17,21-22,30H,8-9,13-14H2,1-2H3/t17?,21-,22+/m0/s1
InChIKeyJXGSRQXYINBMTF-UOKKUGRISA-N
MW449.99 g/mol
LogP4.26
Rot. Bonds7

About 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide

4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide (PubChem CID 118003415) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide
PubChem CID118003415
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC Name4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide
SMILESCC(c1cnccn1)N(C)C(=O)c1ccc(C[C@@H]2CC[C@H](Cc3ccc(Cl)nc3)N2)cc1
InChIInChI=1S/C25H28ClN5O/c1-17(23-16-27-11-12-28-23)31(2)25(32)20-6-3-18(4-7-20)13-21-8-9-22(30-21)14-19-5-10-24(26)29-15-19/h3-7,10-12,15-17,21-22,30H,8-9,13-14H2,1-2H3/t17?,21-,22+/m0/s1
InChIKeyJXGSRQXYINBMTF-UOKKUGRISA-N
XLogP4.26
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-N-(pyridin-3-ylmethyl)benzamide
CID 118003444
4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide
CID 123180607
4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide
CID 123824767
2-amino-N-methyl-N-[(1R)-1-pyrazin-2-ylethyl]acetamide
CID 96555406
4-[2-[(2-hydroxy-2-phenylethyl)amino]pent-4-enyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide
CID 123665552
4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide
CID 159902440
4-(imidazol-1-ylmethyl)-N-methyl-N-(1-pyridin-2-ylethyl)benzamide
CID 136579493
2-[cyclopropyl-[(1S)-1-pyrazin-2-ylethyl]amino]acetic acid
CID 96555431
3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione
CID 22951185
N-[(6-chloro-3-pyridinyl)methyl]-4-[(2,5-dioxoimidazolidin-1-yl)methyl]-N-methylbenzamide
CID 78851149
N-(4-tert-butylcyclohexyl)-N-[(6-chloro-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 87720740
4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
CID 146810050

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide?
The IUPAC name of 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide (CID 118003415) is 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide.
What is the SMILES notation for 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide?
The canonical SMILES for 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide is CC(c1cnccn1)N(C)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-methyl-N-(1-pyrazin-2-ylethyl)benzamide?
The InChIKey is JXGSRQXYINBMTF-UOKKUGRISA-N. The full InChI is InChI=1S/C25H28ClN5O/c1-17(23-16-27-11-12-28-23)31(2)25(32)20-6-3-18(4-7-20)13-21-8-9-22(30-21)14-19-5-10-24(26)29-15-19/h3-7,10-12,15-17,21-22,30H,8-9,13-14H2,1-2H3/t17?,21-,22+/m0/s1.
What are the key properties of 4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide?
4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide has a molecular weight of 449.99 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-methyl-N-(1-pyrazin-2-ylethyl)benzamide is sourced from PubChem (CID 118003415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).