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

C29H24F3N5O2 — CID 168929391

IUPACN-[3-[2-(2-acetamido-4-pyridinyl)-6-cyclopropyl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc(C3CC3)n2)ccn1
InChIInChI=1S/C29H24F3N5O2/c1-16-3-6-22(36-28(39)20-8-9-33-26(13-20)29(30,31)32)15-23(16)21-11-24(18-4-5-18)37-25(12-21)19-7-10-34-27(14-19)35-17(2)38/h3,6-15,18H,4-5H2,1-2H3,(H,36,39)(H,34,35,38)
InChIKeyLRGXVUJQQTXGNH-UHFFFAOYSA-N
MW531.54 g/mol
LogP6.62
Rot. Bonds6

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

N-[3-[2-(2-acetamido-4-pyridinyl)-6-cyclopropyl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 168929391) has the molecular formula C29H24F3N5O2 and a molecular weight of 531.54 g/mol. Its IUPAC name is N-[3-[2-(2-acetamido-4-pyridinyl)-6-cyclopropyl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-acetamido-4-pyridinyl)-6-cyclopropyl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID168929391
Molecular FormulaC29H24F3N5O2
Molecular Weight531.54 g/mol
Exact Mass531.19
IUPAC NameN-[3-[2-(2-acetamido-4-pyridinyl)-6-cyclopropyl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc(C3CC3)n2)ccn1
InChIInChI=1S/C29H24F3N5O2/c1-16-3-6-22(36-28(39)20-8-9-33-26(13-20)29(30,31)32)15-23(16)21-11-24(18-4-5-18)37-25(12-21)19-7-10-34-27(14-19)35-17(2)38/h3,6-15,18H,4-5H2,1-2H3,(H,36,39)(H,34,35,38)
InChIKeyLRGXVUJQQTXGNH-UHFFFAOYSA-N
XLogP6.62
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-acetamido-4-pyridinyl)-6-cyclopropyl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-(2-acetamido-4-pyridinyl)-6-cyclopropyl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 168929391) is N-[3-[2-(2-acetamido-4-pyridinyl)-6-cyclopropyl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(2-acetamido-4-pyridinyl)-6-cyclopropyl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-(2-acetamido-4-pyridinyl)-6-cyclopropyl-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(C3CC3)n2)ccn1.
What is the InChIKey of N-[3-[2-(2-acetamido-4-pyridinyl)-6-cyclopropyl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is LRGXVUJQQTXGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O2/c1-16-3-6-22(36-28(39)20-8-9-33-26(13-20)29(30,31)32)15-23(16)21-11-24(18-4-5-18)37-25(12-21)19-7-10-34-27(14-19)35-17(2)38/h3,6-15,18H,4-5H2,1-2H3,(H,36,39)(H,34,35,38).
What are the key properties of N-[3-[2-(2-acetamido-4-pyridinyl)-6-cyclopropyl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[2-(2-acetamido-4-pyridinyl)-6-cyclopropyl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-acetamido-4-pyridinyl)-6-cyclopropyl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 168929391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).