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

C21H18FN7O3 — CID 90445897

IUPAC2-acetamido-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
SMILESCC(=O)NCC(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C21H18FN7O3/c1-13(30)24-11-20(31)25-19-6-8-23-21(26-19)17-10-18(16-7-9-32-28-16)29(27-17)12-14-4-2-3-5-15(14)22/h2-10H,11-12H2,1H3,(H,24,30)(H,23,25,26,31)
InChIKeyXKBJRISXJMEIRD-UHFFFAOYSA-N
MW435.42 g/mol
LogP2.26
Rot. Bonds7

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

2-acetamido-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide (PubChem CID 90445897) has the molecular formula C21H18FN7O3 and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-acetamido-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-acetamido-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
PubChem CID90445897
Molecular FormulaC21H18FN7O3
Molecular Weight435.42 g/mol
Exact Mass435.15
IUPAC Name2-acetamido-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
SMILESCC(=O)NCC(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C21H18FN7O3/c1-13(30)24-11-20(31)25-19-6-8-23-21(26-19)17-10-18(16-7-9-32-28-16)29(27-17)12-14-4-2-3-5-15(14)22/h2-10H,11-12H2,1H3,(H,24,30)(H,23,25,26,31)
InChIKeyXKBJRISXJMEIRD-UHFFFAOYSA-N
XLogP2.26
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(((5-fluoro-2-(1-((2-fluorophenyl)methyl)-5-(3-isoxazolyl)-1H-pyrazol-3-yl)-4-pyrimidinyl)amino)methyl)-2-propanol
CID 86269973
Olinciguat
CID 90445883
(2S,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid
CID 90446095
1,3-dipropyl-8-(1-((5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 11466670
1-isobutyl-8-(1-((5-phenylisoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 22266742
3-Ethyl-1-propyl-8-(1-((5-(4-(trifluoromethyl)phenyl) isoxazol-3-yl)methyl)-1h-pyrazol-4-yl)-xanthine
CID 22266769
8-(1-((5-phenylisoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1-propyl-1H-purine-2,6(3H,7H)-dione
CID 22266771
8-(1-((5-phenylisoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 22266775
2-[1-[(2-fluorophenyl)methyl]-5-(3-isoxazolyl)-1H-pyrazol-3-yl]-4-pyrimidinamine
CID 68642339
5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine
CID 68643387
3-[3-(5-Fluoro-4-methoxypyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 71622289
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267516

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-acetamido-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide (CID 90445897) is 2-acetamido-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-acetamido-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-acetamido-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide is CC(=O)NCC(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1.
What is the InChIKey of 2-acetamido-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide?
The InChIKey is XKBJRISXJMEIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O3/c1-13(30)24-11-20(31)25-19-6-8-23-21(26-19)17-10-18(16-7-9-32-28-16)29(27-17)12-14-4-2-3-5-15(14)22/h2-10H,11-12H2,1H3,(H,24,30)(H,23,25,26,31).
What are the key properties of 2-acetamido-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide?
2-acetamido-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide has a molecular weight of 435.42 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 90445897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).