1-(2-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylpentanamide;2-phenylpentanoic acid

C38H40F2N8O3 — CID 159185144

IUPAC1-(2-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylpentanamide;2-phenylpentanoic acid
SMILESCCCC(C(=O)Nc1ccn(-c2ccnc(F)c2)n1)c1ccccc1.CCCC(C(=O)O)c1ccccc1.Nc1ccn(-c2ccnc(F)c2)n1
InChIInChI=1S/C19H19FN4O.C11H14O2.C8H7FN4/c1-2-6-16(14-7-4-3-5-8-14)19(25)22-18-10-12-24(23-18)15-9-11-21-17(20)13-15;1-2-6-10(11(12)13)9-7-4-3-5-8-9;9-7-5-6(1-3-11-7)13-4-2-8(10)12-13/h3-5,7-13,16H,2,6H2,1H3,(H,22,23,25);3-5,7-8,10H,2,6H2,1H3,(H,12,13);1-5H,(H2,10,12)
InChIKeyKNJWAGOXLCAFGK-UHFFFAOYSA-N
MW694.79 g/mol
LogP7.57
Rot. Bonds11

About 1-(2-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylpentanamide;2-phenylpentanoic acid

1-(2-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylpentanamide;2-phenylpentanoic acid (PubChem CID 159185144) has the molecular formula C38H40F2N8O3 and a molecular weight of 694.79 g/mol. Its IUPAC name is 1-(2-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylpentanamide;2-phenylpentanoic acid.

Molecular Properties

Compound Name1-(2-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylpentanamide;2-phenylpentanoic acid
PubChem CID159185144
Molecular FormulaC38H40F2N8O3
Molecular Weight694.79 g/mol
Exact Mass694.32
IUPAC Name1-(2-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylpentanamide;2-phenylpentanoic acid
SMILESCCCC(C(=O)Nc1ccn(-c2ccnc(F)c2)n1)c1ccccc1.CCCC(C(=O)O)c1ccccc1.Nc1ccn(-c2ccnc(F)c2)n1
InChIInChI=1S/C19H19FN4O.C11H14O2.C8H7FN4/c1-2-6-16(14-7-4-3-5-8-14)19(25)22-18-10-12-24(23-18)15-9-11-21-17(20)13-15;1-2-6-10(11(12)13)9-7-4-3-5-8-9;9-7-5-6(1-3-11-7)13-4-2-8(10)12-13/h3-5,7-13,16H,2,6H2,1H3,(H,22,23,25);3-5,7-8,10H,2,6H2,1H3,(H,12,13);1-5H,(H2,10,12)
InChIKeyKNJWAGOXLCAFGK-UHFFFAOYSA-N
XLogP7.57
TPSA153.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-(4-Fluorophenyl)-1-methyl-3-phenylacetylamino-4-(4-pyridyl)pyrazole
CID 69692723
US10030027, Example 22A
CID 129242619
US10030027, Example 114A
CID 129242650
US10030027, Example 21B
CID 129242977
US11365185, Example 4B
CID 137534730
2-(4-fluorophenyl)-N-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]acetamide
CID 18674127
2-(2,6-difluorophenyl)-N-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]acetamide
CID 18673995
N-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-pyridin-2-ylacetamide
CID 18674050
2-fluoro-N-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-phenylacetamide
CID 18674057
2-(3,5-difluorophenyl)-N-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]acetamide
CID 18674098
N-[1-ethyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-5-yl]-2-pyridin-2-ylacetamide
CID 18674131
2-(2,4-difluorophenyl)-N-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]acetamide
CID 18674138

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylpentanamide;2-phenylpentanoic acid?
The IUPAC name of 1-(2-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylpentanamide;2-phenylpentanoic acid (CID 159185144) is 1-(2-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylpentanamide;2-phenylpentanoic acid.
What is the SMILES notation for 1-(2-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylpentanamide;2-phenylpentanoic acid?
The canonical SMILES for 1-(2-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylpentanamide;2-phenylpentanoic acid is CCCC(C(=O)Nc1ccn(-c2ccnc(F)c2)n1)c1ccccc1.CCCC(C(=O)O)c1ccccc1.Nc1ccn(-c2ccnc(F)c2)n1.
What is the InChIKey of 1-(2-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylpentanamide;2-phenylpentanoic acid?
The InChIKey is KNJWAGOXLCAFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O.C11H14O2.C8H7FN4/c1-2-6-16(14-7-4-3-5-8-14)19(25)22-18-10-12-24(23-18)15-9-11-21-17(20)13-15;1-2-6-10(11(12)13)9-7-4-3-5-8-9;9-7-5-6(1-3-11-7)13-4-2-8(10)12-13/h3-5,7-13,16H,2,6H2,1H3,(H,22,23,25);3-5,7-8,10H,2,6H2,1H3,(H,12,13);1-5H,(H2,10,12).
What are the key properties of 1-(2-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylpentanamide;2-phenylpentanoic acid?
1-(2-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylpentanamide;2-phenylpentanoic acid has a molecular weight of 694.79 g/mol, XLogP of 7.57, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylpentanamide;2-phenylpentanoic acid is sourced from PubChem (CID 159185144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).