N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide

C26H26ClFN4O — CID 146371168

IUPACN-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
SMILESCc1cc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)nc3C)c2)ccc1Cl
InChIInChI=1S/C26H26ClFN4O/c1-16-10-18(5-7-23(16)27)14-31-26(33)21-12-19(15-30-25-4-3-9-29-25)11-20(13-21)22-6-8-24(28)32-17(22)2/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,29,30)(H,31,33)
InChIKeyYBNBCZJVTIFSTL-UHFFFAOYSA-N
MW464.97 g/mol
LogP5.37
Rot. Bonds6

About N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide

N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide (PubChem CID 146371168) has the molecular formula C26H26ClFN4O and a molecular weight of 464.97 g/mol. Its IUPAC name is N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
PubChem CID146371168
Molecular FormulaC26H26ClFN4O
Molecular Weight464.97 g/mol
Exact Mass464.18
IUPAC NameN-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
SMILESCc1cc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)nc3C)c2)ccc1Cl
InChIInChI=1S/C26H26ClFN4O/c1-16-10-18(5-7-23(16)27)14-31-26(33)21-12-19(15-30-25-4-3-9-29-25)11-20(13-21)22-6-8-24(28)32-17(22)2/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,29,30)(H,31,33)
InChIKeyYBNBCZJVTIFSTL-UHFFFAOYSA-N
XLogP5.37
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
The IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide (CID 146371168) is N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide.
What is the SMILES notation for N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
The canonical SMILES for N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide is Cc1cc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)nc3C)c2)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
The InChIKey is YBNBCZJVTIFSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O/c1-16-10-18(5-7-23(16)27)14-31-26(33)21-12-19(15-30-25-4-3-9-29-25)11-20(13-21)22-6-8-24(28)32-17(22)2/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,29,30)(H,31,33).
What are the key properties of N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide has a molecular weight of 464.97 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 146371168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).