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

C27H24FN3O3 — CID 25060899

IUPACN-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluoro-5-methylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cc(C)cc(F)c3)cnc2-c2cccnc2)cc1OC
InChIInChI=1S/C27H24FN3O3/c1-17-9-20(12-22(28)10-17)21-13-23(26(30-16-21)19-5-4-8-29-15-19)27(32)31-14-18-6-7-24(33-2)25(11-18)34-3/h4-13,15-16H,14H2,1-3H3,(H,31,32)
InChIKeyNQFLNDBVLNDBCI-UHFFFAOYSA-N
MW457.51 g/mol
LogP5.21
Rot. Bonds7

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

N-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluoro-5-methylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide (PubChem CID 25060899) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluoro-5-methylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluoro-5-methylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide
PubChem CID25060899
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluoro-5-methylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cc(C)cc(F)c3)cnc2-c2cccnc2)cc1OC
InChIInChI=1S/C27H24FN3O3/c1-17-9-20(12-22(28)10-17)21-13-23(26(30-16-21)19-5-4-8-29-15-19)27(32)31-14-18-6-7-24(33-2)25(11-18)34-3/h4-13,15-16H,14H2,1-3H3,(H,31,32)
InChIKeyNQFLNDBVLNDBCI-UHFFFAOYSA-N
XLogP5.21
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluoro-5-methylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluoro-5-methylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide (CID 25060899) is N-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluoro-5-methylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluoro-5-methylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluoro-5-methylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide is COc1ccc(CNC(=O)c2cc(-c3cc(C)cc(F)c3)cnc2-c2cccnc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluoro-5-methylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide?
The InChIKey is NQFLNDBVLNDBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-17-9-20(12-22(28)10-17)21-13-23(26(30-16-21)19-5-4-8-29-15-19)27(32)31-14-18-6-7-24(33-2)25(11-18)34-3/h4-13,15-16H,14H2,1-3H3,(H,31,32).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluoro-5-methylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluoro-5-methylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluoro-5-methylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide is sourced from PubChem (CID 25060899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).