N-[3-[5-(2-acetamido-4-pyridinyl)-6-ethoxy-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C28H24F3N5O3 — CID 168930502

IUPACN-[3-[5-(2-acetamido-4-pyridinyl)-6-ethoxy-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCOc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1-c1ccnc(NC(C)=O)c1
InChIInChI=1S/C28H24F3N5O3/c1-4-39-27-23(18-7-10-33-25(13-18)35-17(3)37)11-20(15-34-27)22-14-21(6-5-16(22)2)36-26(38)19-8-9-32-24(12-19)28(29,30)31/h5-15H,4H2,1-3H3,(H,36,38)(H,33,35,37)
InChIKeyDKSIKQMJHQRKNK-UHFFFAOYSA-N
MW535.53 g/mol
LogP6.14
Rot. Bonds7

About N-[3-[5-(2-acetamido-4-pyridinyl)-6-ethoxy-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[5-(2-acetamido-4-pyridinyl)-6-ethoxy-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 168930502) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is N-[3-[5-(2-acetamido-4-pyridinyl)-6-ethoxy-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(2-acetamido-4-pyridinyl)-6-ethoxy-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID168930502
Molecular FormulaC28H24F3N5O3
Molecular Weight535.53 g/mol
Exact Mass535.18
IUPAC NameN-[3-[5-(2-acetamido-4-pyridinyl)-6-ethoxy-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCOc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1-c1ccnc(NC(C)=O)c1
InChIInChI=1S/C28H24F3N5O3/c1-4-39-27-23(18-7-10-33-25(13-18)35-17(3)37)11-20(15-34-27)22-14-21(6-5-16(22)2)36-26(38)19-8-9-32-24(12-19)28(29,30)31/h5-15H,4H2,1-3H3,(H,36,38)(H,33,35,37)
InChIKeyDKSIKQMJHQRKNK-UHFFFAOYSA-N
XLogP6.14
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-acetamido-4-pyridinyl)-6-ethoxy-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[5-(2-acetamido-4-pyridinyl)-6-ethoxy-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 168930502) is N-[3-[5-(2-acetamido-4-pyridinyl)-6-ethoxy-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[5-(2-acetamido-4-pyridinyl)-6-ethoxy-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[5-(2-acetamido-4-pyridinyl)-6-ethoxy-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CCOc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1-c1ccnc(NC(C)=O)c1.
What is the InChIKey of N-[3-[5-(2-acetamido-4-pyridinyl)-6-ethoxy-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is DKSIKQMJHQRKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c1-4-39-27-23(18-7-10-33-25(13-18)35-17(3)37)11-20(15-34-27)22-14-21(6-5-16(22)2)36-26(38)19-8-9-32-24(12-19)28(29,30)31/h5-15H,4H2,1-3H3,(H,36,38)(H,33,35,37).
What are the key properties of N-[3-[5-(2-acetamido-4-pyridinyl)-6-ethoxy-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[5-(2-acetamido-4-pyridinyl)-6-ethoxy-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 535.53 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-acetamido-4-pyridinyl)-6-ethoxy-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 168930502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).