3-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-4-methylbenzamide

C28H24FN7O — CID 164571226

IUPAC3-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(-n2nc(C(C)(C)C#N)cc2NC(=O)c2ccc(C)c(C#Cc3cnc(N)c(F)c3)c2)cn1
InChIInChI=1S/C28H24FN7O/c1-17-5-8-21(12-20(17)9-7-19-11-23(29)26(31)33-14-19)27(37)34-25-13-24(28(3,4)16-30)35-36(25)22-10-6-18(2)32-15-22/h5-6,8,10-15H,1-4H3,(H2,31,33)(H,34,37)
InChIKeyPAOHXBZJVFFTHX-UHFFFAOYSA-N
MW493.55 g/mol
LogP4.45
Rot. Bonds4

About 3-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-4-methylbenzamide

3-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-4-methylbenzamide (PubChem CID 164571226) has the molecular formula C28H24FN7O and a molecular weight of 493.55 g/mol. Its IUPAC name is 3-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-4-methylbenzamide
PubChem CID164571226
Molecular FormulaC28H24FN7O
Molecular Weight493.55 g/mol
Exact Mass493.20
IUPAC Name3-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(-n2nc(C(C)(C)C#N)cc2NC(=O)c2ccc(C)c(C#Cc3cnc(N)c(F)c3)c2)cn1
InChIInChI=1S/C28H24FN7O/c1-17-5-8-21(12-20(17)9-7-19-11-23(29)26(31)33-14-19)27(37)34-25-13-24(28(3,4)16-30)35-36(25)22-10-6-18(2)32-15-22/h5-6,8,10-15H,1-4H3,(H2,31,33)(H,34,37)
InChIKeyPAOHXBZJVFFTHX-UHFFFAOYSA-N
XLogP4.45
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-4-methylbenzamide?
The IUPAC name of 3-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-4-methylbenzamide (CID 164571226) is 3-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-4-methylbenzamide is Cc1ccc(-n2nc(C(C)(C)C#N)cc2NC(=O)c2ccc(C)c(C#Cc3cnc(N)c(F)c3)c2)cn1.
What is the InChIKey of 3-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-4-methylbenzamide?
The InChIKey is PAOHXBZJVFFTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O/c1-17-5-8-21(12-20(17)9-7-19-11-23(29)26(31)33-14-19)27(37)34-25-13-24(28(3,4)16-30)35-36(25)22-10-6-18(2)32-15-22/h5-6,8,10-15H,1-4H3,(H2,31,33)(H,34,37).
What are the key properties of 3-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-4-methylbenzamide?
3-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-4-methylbenzamide has a molecular weight of 493.55 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-N-[3-(2-cyanopropan-2-yl)-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-4-methylbenzamide is sourced from PubChem (CID 164571226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).