N-[5-[2-(2-acetamido-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide

C29H25FN6O2 — CID 168929719

IUPACN-[5-[2-(2-acetamido-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
SMILESCC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)c(F)cc3C)ccn2)ccn1
InChIInChI=1S/C29H25FN6O2/c1-17-11-23(30)25(36-28(38)21-7-9-33-26(13-21)29(3,4)16-31)15-22(17)19-5-8-32-24(12-19)20-6-10-34-27(14-20)35-18(2)37/h5-15H,1-4H3,(H,36,38)(H,34,35,37)
InChIKeyBPEBRWDWZLIYEF-UHFFFAOYSA-N
MW508.56 g/mol
LogP5.66
Rot. Bonds6

About N-[5-[2-(2-acetamido-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide

N-[5-[2-(2-acetamido-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide (PubChem CID 168929719) has the molecular formula C29H25FN6O2 and a molecular weight of 508.56 g/mol. Its IUPAC name is N-[5-[2-(2-acetamido-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2-acetamido-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
PubChem CID168929719
Molecular FormulaC29H25FN6O2
Molecular Weight508.56 g/mol
Exact Mass508.20
IUPAC NameN-[5-[2-(2-acetamido-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
SMILESCC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)c(F)cc3C)ccn2)ccn1
InChIInChI=1S/C29H25FN6O2/c1-17-11-23(30)25(36-28(38)21-7-9-33-26(13-21)29(3,4)16-31)15-22(17)19-5-8-32-24(12-19)20-6-10-34-27(14-20)35-18(2)37/h5-15H,1-4H3,(H,36,38)(H,34,35,37)
InChIKeyBPEBRWDWZLIYEF-UHFFFAOYSA-N
XLogP5.66
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-acetamido-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?
The IUPAC name of N-[5-[2-(2-acetamido-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide (CID 168929719) is N-[5-[2-(2-acetamido-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[2-(2-acetamido-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[2-(2-acetamido-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide is CC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)c(F)cc3C)ccn2)ccn1.
What is the InChIKey of N-[5-[2-(2-acetamido-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?
The InChIKey is BPEBRWDWZLIYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O2/c1-17-11-23(30)25(36-28(38)21-7-9-33-26(13-21)29(3,4)16-31)15-22(17)19-5-8-32-24(12-19)20-6-10-34-27(14-20)35-18(2)37/h5-15H,1-4H3,(H,36,38)(H,34,35,37).
What are the key properties of N-[5-[2-(2-acetamido-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?
N-[5-[2-(2-acetamido-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide has a molecular weight of 508.56 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-acetamido-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 168929719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).