3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide

C26H22FN5O3 — CID 155538640

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide
SMILESCOc1cc(NC(=O)c2ccc(F)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc(OC)c1
InChIInChI=1S/C26H22FN5O3/c1-32-15-20(14-30-32)19-9-17(25(28)29-13-19)5-4-16-8-18(6-7-24(16)27)26(33)31-21-10-22(34-2)12-23(11-21)35-3/h6-15H,1-3H3,(H2,28,29)(H,31,33)
InChIKeyOPEBMTODKYGJES-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.87
Rot. Bonds5

About 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide (PubChem CID 155538640) has the molecular formula C26H22FN5O3 and a molecular weight of 471.49 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide
PubChem CID155538640
Molecular FormulaC26H22FN5O3
Molecular Weight471.49 g/mol
Exact Mass471.17
IUPAC Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide
SMILESCOc1cc(NC(=O)c2ccc(F)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc(OC)c1
InChIInChI=1S/C26H22FN5O3/c1-32-15-20(14-30-32)19-9-17(25(28)29-13-19)5-4-16-8-18(6-7-24(16)27)26(33)31-21-10-22(34-2)12-23(11-21)35-3/h6-15H,1-3H3,(H2,28,29)(H,31,33)
InChIKeyOPEBMTODKYGJES-UHFFFAOYSA-N
XLogP3.87
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155512202
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide
CID 155515039
3-((2-amino-5-(1-methyl-1h-pyrazol-4-yl)pyridin-3-yl)ethynyl)-N-(4-methoxyphenyl)-4-methylbenzamide
CID 155522641
6-Amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxamide
CID 155526782
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-chloro-N-(3,5-dimethoxyphenyl)benzamide
CID 155545262
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide
CID 155547382
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155555824
6-amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyridine-3-carboxamide
CID 155561907
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide
CID 164612352
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 164616266
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 164617289
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide
CID 164630672

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide?
The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide (CID 155538640) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide is COc1cc(NC(=O)c2ccc(F)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc(OC)c1.
What is the InChIKey of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide?
The InChIKey is OPEBMTODKYGJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3/c1-32-15-20(14-30-32)19-9-17(25(28)29-13-19)5-4-16-8-18(6-7-24(16)27)26(33)31-21-10-22(34-2)12-23(11-21)35-3/h6-15H,1-3H3,(H2,28,29)(H,31,33).
What are the key properties of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide has a molecular weight of 471.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide is sourced from PubChem (CID 155538640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).