N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C28H24F3N5O4 — CID 168930038

IUPACN-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc(OCCO)n2)ccn1
InChIInChI=1S/C28H24F3N5O4/c1-16-3-4-21(35-27(39)19-6-7-32-24(12-19)28(29,30)31)15-22(16)20-11-23(36-26(14-20)40-10-9-37)18-5-8-33-25(13-18)34-17(2)38/h3-8,11-15,37H,9-10H2,1-2H3,(H,35,39)(H,33,34,38)
InChIKeyZBAPHPULWRWZCA-UHFFFAOYSA-N
MW551.53 g/mol
LogP5.11
Rot. Bonds8

About N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 168930038) has the molecular formula C28H24F3N5O4 and a molecular weight of 551.53 g/mol. Its IUPAC name is N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID168930038
Molecular FormulaC28H24F3N5O4
Molecular Weight551.53 g/mol
Exact Mass551.18
IUPAC NameN-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc(OCCO)n2)ccn1
InChIInChI=1S/C28H24F3N5O4/c1-16-3-4-21(35-27(39)19-6-7-32-24(12-19)28(29,30)31)15-22(16)20-11-23(36-26(14-20)40-10-9-37)18-5-8-33-25(13-18)34-17(2)38/h3-8,11-15,37H,9-10H2,1-2H3,(H,35,39)(H,33,34,38)
InChIKeyZBAPHPULWRWZCA-UHFFFAOYSA-N
XLogP5.11
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 168930038) is N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc(OCCO)n2)ccn1.
What is the InChIKey of N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is ZBAPHPULWRWZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O4/c1-16-3-4-21(35-27(39)19-6-7-32-24(12-19)28(29,30)31)15-22(16)20-11-23(36-26(14-20)40-10-9-37)18-5-8-33-25(13-18)34-17(2)38/h3-8,11-15,37H,9-10H2,1-2H3,(H,35,39)(H,33,34,38).
What are the key properties of N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 551.53 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 168930038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).