N-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxamide

C25H20ClFN4O2 — CID 44633763

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cc(C)cnc3F)cnc2-c2ccccn2)cc1Cl
InChIInChI=1S/C25H20ClFN4O2/c1-15-9-18(24(27)30-12-15)17-11-19(23(29-14-17)21-5-3-4-8-28-21)25(32)31-13-16-6-7-22(33-2)20(26)10-16/h3-12,14H,13H2,1-2H3,(H,31,32)
InChIKeyZOXJPHAYUNYFEJ-UHFFFAOYSA-N
MW462.91 g/mol
LogP5.25
Rot. Bonds6

About N-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxamide

N-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxamide (PubChem CID 44633763) has the molecular formula C25H20ClFN4O2 and a molecular weight of 462.91 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxamide
PubChem CID44633763
Molecular FormulaC25H20ClFN4O2
Molecular Weight462.91 g/mol
Exact Mass462.13
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cc(C)cnc3F)cnc2-c2ccccn2)cc1Cl
InChIInChI=1S/C25H20ClFN4O2/c1-15-9-18(24(27)30-12-15)17-11-19(23(29-14-17)21-5-3-4-8-28-21)25(32)31-13-16-6-7-22(33-2)20(26)10-16/h3-12,14H,13H2,1-2H3,(H,31,32)
InChIKeyZOXJPHAYUNYFEJ-UHFFFAOYSA-N
XLogP5.25
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.91
LogP ≤ 55.25
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxamide?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxamide (CID 44633763) is N-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxamide is COc1ccc(CNC(=O)c2cc(-c3cc(C)cnc3F)cnc2-c2ccccn2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxamide?
The InChIKey is ZOXJPHAYUNYFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O2/c1-15-9-18(24(27)30-12-15)17-11-19(23(29-14-17)21-5-3-4-8-28-21)25(32)31-13-16-6-7-22(33-2)20(26)10-16/h3-12,14H,13H2,1-2H3,(H,31,32).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxamide?
N-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxamide has a molecular weight of 462.91 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 44633763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).