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

C21H15FN8O3 — CID 68642207

IUPACN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=O)c1cnco1
InChIInChI=1S/C21H15FN8O3/c22-13-4-2-1-3-12(13)10-30-17(14-5-6-33-29-14)7-15(28-30)20-25-8-16(19(23)27-20)26-21(31)18-9-24-11-32-18/h1-9,11H,10H2,(H,26,31)(H2,23,25,27)
InChIKeyMCEPOQGBCTWGGC-UHFFFAOYSA-N
MW446.40 g/mol
LogP3.01
Rot. Bonds6

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

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide (PubChem CID 68642207) has the molecular formula C21H15FN8O3 and a molecular weight of 446.40 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide
PubChem CID68642207
Molecular FormulaC21H15FN8O3
Molecular Weight446.40 g/mol
Exact Mass446.13
IUPAC NameN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=O)c1cnco1
InChIInChI=1S/C21H15FN8O3/c22-13-4-2-1-3-12(13)10-30-17(14-5-6-33-29-14)7-15(28-30)20-25-8-16(19(23)27-20)26-21(31)18-9-24-11-32-18/h1-9,11H,10H2,(H,26,31)(H2,23,25,27)
InChIKeyMCEPOQGBCTWGGC-UHFFFAOYSA-N
XLogP3.01
TPSA150.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide (CID 68642207) is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide is Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=O)c1cnco1.
What is the InChIKey of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide?
The InChIKey is MCEPOQGBCTWGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN8O3/c22-13-4-2-1-3-12(13)10-30-17(14-5-6-33-29-14)7-15(28-30)20-25-8-16(19(23)27-20)26-21(31)18-9-24-11-32-18/h1-9,11H,10H2,(H,26,31)(H2,23,25,27).
What are the key properties of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide?
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide has a molecular weight of 446.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 68642207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).