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

C29H26F3N5O3 — CID 168930686

IUPACN-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc(C(C)(C)O)n2)ccn1
InChIInChI=1S/C29H26F3N5O3/c1-16-5-6-21(36-27(39)19-8-9-33-25(12-19)29(30,31)32)15-22(16)20-11-23(37-24(13-20)28(3,4)40)18-7-10-34-26(14-18)35-17(2)38/h5-15,40H,1-4H3,(H,36,39)(H,34,35,38)
InChIKeyOGSFADMLHRSGDS-UHFFFAOYSA-N
MW549.55 g/mol
LogP5.97
Rot. Bonds6

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

N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 168930686) has the molecular formula C29H26F3N5O3 and a molecular weight of 549.55 g/mol. Its IUPAC name is N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID168930686
Molecular FormulaC29H26F3N5O3
Molecular Weight549.55 g/mol
Exact Mass549.20
IUPAC NameN-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc(C(C)(C)O)n2)ccn1
InChIInChI=1S/C29H26F3N5O3/c1-16-5-6-21(36-27(39)19-8-9-33-25(12-19)29(30,31)32)15-22(16)20-11-23(37-24(13-20)28(3,4)40)18-7-10-34-26(14-18)35-17(2)38/h5-15,40H,1-4H3,(H,36,39)(H,34,35,38)
InChIKeyOGSFADMLHRSGDS-UHFFFAOYSA-N
XLogP5.97
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 168930686) is N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxypropan-2-yl)-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(C(C)(C)O)n2)ccn1.
What is the InChIKey of N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is OGSFADMLHRSGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O3/c1-16-5-6-21(36-27(39)19-8-9-33-25(12-19)29(30,31)32)15-22(16)20-11-23(37-24(13-20)28(3,4)40)18-7-10-34-26(14-18)35-17(2)38/h5-15,40H,1-4H3,(H,36,39)(H,34,35,38).
What are the key properties of N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 549.55 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-acetamido-4-pyridinyl)-6-(2-hydroxypropan-2-yl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 168930686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).