N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,2-oxazole-3-carboxamide

C22H17FN8O2 — CID 126491241

IUPACN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,2-oxazole-3-carboxamide
SMILESNc1nc(-c2cc(C3=NCC=C3)n(Cc3ccccc3F)n2)ncc1NC(=O)c1ccon1
InChIInChI=1S/C22H17FN8O2/c23-14-5-2-1-4-13(14)12-31-19(15-6-3-8-25-15)10-17(29-31)21-26-11-18(20(24)28-21)27-22(32)16-7-9-33-30-16/h1-7,9-11H,8,12H2,(H,27,32)(H2,24,26,28)
InChIKeyGEWLUBBKDNYLOV-UHFFFAOYSA-N
MW444.43 g/mol
LogP2.71
Rot. Bonds6

About N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,2-oxazole-3-carboxamide

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,2-oxazole-3-carboxamide (PubChem CID 126491241) has the molecular formula C22H17FN8O2 and a molecular weight of 444.43 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,2-oxazole-3-carboxamide
PubChem CID126491241
Molecular FormulaC22H17FN8O2
Molecular Weight444.43 g/mol
Exact Mass444.15
IUPAC NameN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,2-oxazole-3-carboxamide
SMILESNc1nc(-c2cc(C3=NCC=C3)n(Cc3ccccc3F)n2)ncc1NC(=O)c1ccon1
InChIInChI=1S/C22H17FN8O2/c23-14-5-2-1-4-13(14)12-31-19(15-6-3-8-25-15)10-17(29-31)21-26-11-18(20(24)28-21)27-22(32)16-7-9-33-30-16/h1-7,9-11H,8,12H2,(H,27,32)(H2,24,26,28)
InChIKeyGEWLUBBKDNYLOV-UHFFFAOYSA-N
XLogP2.71
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide
CID 126491297
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-fluorocyclopropane-1-carboxamide
CID 71622426
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide
CID 68642150
cyclohexanecarboxylic acid;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine
CID 144707681
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]pentanamide
CID 87527964
N-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine
CID 145046937
N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide
CID 71621738
2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyridin-3-ylpyrimidin-4-amine
CID 56597271
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-cyanocyclopropane-1-carboxamide
CID 71622705
N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-[(dimethylamino)methyl]benzamide;2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride
CID 160815324
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-2-one
CID 118697556
N'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide
CID 118233464

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,2-oxazole-3-carboxamide (CID 126491241) is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,2-oxazole-3-carboxamide is Nc1nc(-c2cc(C3=NCC=C3)n(Cc3ccccc3F)n2)ncc1NC(=O)c1ccon1.
What is the InChIKey of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is GEWLUBBKDNYLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN8O2/c23-14-5-2-1-4-13(14)12-31-19(15-6-3-8-25-15)10-17(29-31)21-26-11-18(20(24)28-21)27-22(32)16-7-9-33-30-16/h1-7,9-11H,8,12H2,(H,27,32)(H2,24,26,28).
What are the key properties of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,2-oxazole-3-carboxamide?
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 444.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 126491241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).