5-(3-chloro-5-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide

C26H21ClFN3O3 — CID 25060657

IUPAC5-(3-chloro-5-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cc(F)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIInChI=1S/C26H21ClFN3O3/c1-33-23-6-5-16(8-24(23)34-2)13-31-26(32)22-11-19(18-9-20(27)12-21(28)10-18)15-30-25(22)17-4-3-7-29-14-17/h3-12,14-15H,13H2,1-2H3,(H,31,32)
InChIKeyPAVJJDHZLVSRMX-UHFFFAOYSA-N
MW477.92 g/mol
LogP5.55
Rot. Bonds7

About 5-(3-chloro-5-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide

5-(3-chloro-5-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide (PubChem CID 25060657) has the molecular formula C26H21ClFN3O3 and a molecular weight of 477.92 g/mol. Its IUPAC name is 5-(3-chloro-5-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-(3-chloro-5-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
PubChem CID25060657
Molecular FormulaC26H21ClFN3O3
Molecular Weight477.92 g/mol
Exact Mass477.13
IUPAC Name5-(3-chloro-5-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cc(F)cc(Cl)c3)cnc2-c2cccnc2)cc1OC
InChIInChI=1S/C26H21ClFN3O3/c1-33-23-6-5-16(8-24(23)34-2)13-31-26(32)22-11-19(18-9-20(27)12-21(28)10-18)15-30-25(22)17-4-3-7-29-14-17/h3-12,14-15H,13H2,1-2H3,(H,31,32)
InChIKeyPAVJJDHZLVSRMX-UHFFFAOYSA-N
XLogP5.55
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.92
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide?
The IUPAC name of 5-(3-chloro-5-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide (CID 25060657) is 5-(3-chloro-5-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide.
What is the SMILES notation for 5-(3-chloro-5-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide?
The canonical SMILES for 5-(3-chloro-5-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide is COc1ccc(CNC(=O)c2cc(-c3cc(F)cc(Cl)c3)cnc2-c2cccnc2)cc1OC.
What is the InChIKey of 5-(3-chloro-5-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide?
The InChIKey is PAVJJDHZLVSRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O3/c1-33-23-6-5-16(8-24(23)34-2)13-31-26(32)22-11-19(18-9-20(27)12-21(28)10-18)15-30-25(22)17-4-3-7-29-14-17/h3-12,14-15H,13H2,1-2H3,(H,31,32).
What are the key properties of 5-(3-chloro-5-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide?
5-(3-chloro-5-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide has a molecular weight of 477.92 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-5-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide is sourced from PubChem (CID 25060657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).