N'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide

C20H16FN7O3 — CID 118233464

IUPACN'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide
SMILESNC(=O)CC(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C20H16FN7O3/c21-13-4-2-1-3-12(13)11-28-16(14-6-8-31-27-14)9-15(26-28)20-23-7-5-18(25-20)24-19(30)10-17(22)29/h1-9H,10-11H2,(H2,22,29)(H,23,24,25,30)
InChIKeyWEHDFUCABRKACL-UHFFFAOYSA-N
MW421.39 g/mol
LogP2.00
Rot. Bonds7

About N'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide

N'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide (PubChem CID 118233464) has the molecular formula C20H16FN7O3 and a molecular weight of 421.39 g/mol. Its IUPAC name is N'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide.

Molecular Properties

Compound NameN'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide
PubChem CID118233464
Molecular FormulaC20H16FN7O3
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC NameN'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide
SMILESNC(=O)CC(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C20H16FN7O3/c21-13-4-2-1-3-12(13)11-28-16(14-6-8-31-27-14)9-15(26-28)20-23-7-5-18(25-20)24-19(30)10-17(22)29/h1-9H,10-11H2,(H2,22,29)(H,23,24,25,30)
InChIKeyWEHDFUCABRKACL-UHFFFAOYSA-N
XLogP2.00
TPSA141.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-oxopropanoate
CID 118962822
2,2,2-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
CID 90446268
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide
CID 123568614
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-oxo-5-phenylpentanamide
CID 147223769
2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
CID 90446217
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfanylpropanamide
CID 144707791
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-oxazole-5-carboxamide
CID 90446476
3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide
CID 147685559
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-thiazole-5-carboxamide
CID 90446462
3-[1-[(2-fluorophenyl)methyl]-3-[4-(sulfamoylamino)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;hydrochloride
CID 162324845
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide
CID 123837604
2-[[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]amino]-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
CID 129142578

Frequently Asked Questions

What is the IUPAC name of N'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide?
The IUPAC name of N'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide (CID 118233464) is N'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide.
What is the SMILES notation for N'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide?
The canonical SMILES for N'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide is NC(=O)CC(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1.
What is the InChIKey of N'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide?
The InChIKey is WEHDFUCABRKACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O3/c21-13-4-2-1-3-12(13)11-28-16(14-6-8-31-27-14)9-15(26-28)20-23-7-5-18(25-20)24-19(30)10-17(22)29/h1-9H,10-11H2,(H2,22,29)(H,23,24,25,30).
What are the key properties of N'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide?
N'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide has a molecular weight of 421.39 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide is sourced from PubChem (CID 118233464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).