3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide

C28H24ClN5O2 — CID 118212658

IUPAC3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide
SMILESNc1cc(Cn2ccccc2=O)ccc1Cc1cccc(C(=O)NCc2[nH]nc3ccc(Cl)cc23)c1
InChIInChI=1S/C28H24ClN5O2/c29-22-9-10-25-23(15-22)26(33-32-25)16-31-28(36)21-5-3-4-18(13-21)12-20-8-7-19(14-24(20)30)17-34-11-2-1-6-27(34)35/h1-11,13-15H,12,16-17,30H2,(H,31,36)(H,32,33)
InChIKeyWKXGAIDNYMPJHP-UHFFFAOYSA-N
MW497.99 g/mol
LogP4.53
Rot. Bonds7

About 3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide

3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide (PubChem CID 118212658) has the molecular formula C28H24ClN5O2 and a molecular weight of 497.99 g/mol. Its IUPAC name is 3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide
PubChem CID118212658
Molecular FormulaC28H24ClN5O2
Molecular Weight497.99 g/mol
Exact Mass497.16
IUPAC Name3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide
SMILESNc1cc(Cn2ccccc2=O)ccc1Cc1cccc(C(=O)NCc2[nH]nc3ccc(Cl)cc23)c1
InChIInChI=1S/C28H24ClN5O2/c29-22-9-10-25-23(15-22)26(33-32-25)16-31-28(36)21-5-3-4-18(13-21)12-20-8-7-19(14-24(20)30)17-34-11-2-1-6-27(34)35/h1-11,13-15H,12,16-17,30H2,(H,31,36)(H,32,33)
InChIKeyWKXGAIDNYMPJHP-UHFFFAOYSA-N
XLogP4.53
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide?
The IUPAC name of 3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide (CID 118212658) is 3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide is Nc1cc(Cn2ccccc2=O)ccc1Cc1cccc(C(=O)NCc2[nH]nc3ccc(Cl)cc23)c1.
What is the InChIKey of 3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide?
The InChIKey is WKXGAIDNYMPJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O2/c29-22-9-10-25-23(15-22)26(33-32-25)16-31-28(36)21-5-3-4-18(13-21)12-20-8-7-19(14-24(20)30)17-34-11-2-1-6-27(34)35/h1-11,13-15H,12,16-17,30H2,(H,31,36)(H,32,33).
What are the key properties of 3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide?
3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide has a molecular weight of 497.99 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[(5-chloro-2H-indazol-3-yl)methyl]benzamide is sourced from PubChem (CID 118212658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).