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

C21H14FN7O3 — CID 90445894

IUPACN-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)c1cocn1
InChIInChI=1S/C21H14FN7O3/c22-14-4-2-1-3-13(14)10-29-18(15-6-8-32-28-15)9-16(27-29)20-23-7-5-19(25-20)26-21(30)17-11-31-12-24-17/h1-9,11-12H,10H2,(H,23,25,26,30)
InChIKeyMJAXYJVFDRNRNB-UHFFFAOYSA-N
MW431.39 g/mol
LogP3.42
Rot. Bonds6

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

N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 90445894) has the molecular formula C21H14FN7O3 and a molecular weight of 431.39 g/mol. Its IUPAC name is N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID90445894
Molecular FormulaC21H14FN7O3
Molecular Weight431.39 g/mol
Exact Mass431.11
IUPAC NameN-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)c1cocn1
InChIInChI=1S/C21H14FN7O3/c22-14-4-2-1-3-13(14)10-29-18(15-6-8-32-28-15)9-16(27-29)20-23-7-5-19(25-20)26-21(30)17-11-31-12-24-17/h1-9,11-12H,10H2,(H,23,25,26,30)
InChIKeyMJAXYJVFDRNRNB-UHFFFAOYSA-N
XLogP3.42
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide (CID 90445894) is N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide is O=C(Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)c1cocn1.
What is the InChIKey of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is MJAXYJVFDRNRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN7O3/c22-14-4-2-1-3-13(14)10-29-18(15-6-8-32-28-15)9-16(27-29)20-23-7-5-19(25-20)26-21(30)17-11-31-12-24-17/h1-9,11-12H,10H2,(H,23,25,26,30).
What are the key properties of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide?
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 431.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 90445894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).