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

C25H20FN5O — CID 169178373

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide
SMILESCn1cc(-c2cnc(N)c(C#Cc3cc(F)cc(C(=O)NCc4ccccc4)c3)c2)cn1
InChIInChI=1S/C25H20FN5O/c1-31-16-22(15-30-31)21-11-19(24(27)28-14-21)8-7-18-9-20(12-23(26)10-18)25(32)29-13-17-5-3-2-4-6-17/h2-6,9-12,14-16H,13H2,1H3,(H2,27,28)(H,29,32)
InChIKeySTAQJKNMAOLGJS-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.53
Rot. Bonds4

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

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide (PubChem CID 169178373) has the molecular formula C25H20FN5O and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide
PubChem CID169178373
Molecular FormulaC25H20FN5O
Molecular Weight425.47 g/mol
Exact Mass425.17
IUPAC Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide
SMILESCn1cc(-c2cnc(N)c(C#Cc3cc(F)cc(C(=O)NCc4ccccc4)c3)c2)cn1
InChIInChI=1S/C25H20FN5O/c1-31-16-22(15-30-31)21-11-19(24(27)28-14-21)8-7-18-9-20(12-23(26)10-18)25(32)29-13-17-5-3-2-4-6-17/h2-6,9-12,14-16H,13H2,1H3,(H2,27,28)(H,29,32)
InChIKeySTAQJKNMAOLGJS-UHFFFAOYSA-N
XLogP3.53
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide
CID 169178399
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide
CID 169178434
3-fluoro-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 121196339
4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-benzylbenzamide
CID 134503968
N-benzyl-6-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 3916665
3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide
CID 169178354
benzyl (2S)-2-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]propanoate
CID 126671430
2-amino-N-(1-benzylpyrrolidin-3-yl)-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142326299
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide
CID 175216460
2,6-difluoro-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 121022339
2-amino-N-(2-methyl-1-phenylmethoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 126644590
2-amino-5-(1-methylpyrazol-4-yl)-N-[[(3S)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 142325457

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide?
The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide (CID 169178373) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide is Cn1cc(-c2cnc(N)c(C#Cc3cc(F)cc(C(=O)NCc4ccccc4)c3)c2)cn1.
What is the InChIKey of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide?
The InChIKey is STAQJKNMAOLGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O/c1-31-16-22(15-30-31)21-11-19(24(27)28-14-21)8-7-18-9-20(12-23(26)10-18)25(32)29-13-17-5-3-2-4-6-17/h2-6,9-12,14-16H,13H2,1H3,(H2,27,28)(H,29,32).
What are the key properties of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide has a molecular weight of 425.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-benzyl-5-fluorobenzamide is sourced from PubChem (CID 169178373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).