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

C21H14FN7O2S — CID 90446462

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

N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-thiazole-5-carboxamide (PubChem CID 90446462) has the molecular formula C21H14FN7O2S and a molecular weight of 447.46 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-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 90446462
• Molecular Formula: C21H14FN7O2S
• Molecular Weight: 447.46 g/mol
• Exact Mass: 447.09
• IUPAC Name: N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)c1cncs1
• InChI: InChI=1S/C21H14FN7O2S/c22-14-4-2-1-3-13(14)11-29-17(15-6-8-31-28-15)9-16(27-29)20-24-7-5-19(25-20)26-21(30)18-10-23-12-32-18/h1-10,12H,11H2,(H,24,25,26,30)
• InChIKey: RYYKYWNGNFYQPD-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 111.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.46
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-thiazole-5-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-thiazole-5-carboxamide (CID 90446462) is N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-thiazole-5-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-thiazole-5-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-thiazole-5-carboxamide is O=C(Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)c1cncs1.

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-thiazole-5-carboxamide?

The InChIKey is RYYKYWNGNFYQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN7O2S/c22-14-4-2-1-3-13(14)11-29-17(15-6-8-31-28-15)9-16(27-29)20-24-7-5-19(25-20)26-21(30)18-10-23-12-32-18/h1-10,12H,11H2,(H,24,25,26,30).

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-thiazole-5-carboxamide?

N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 3.89, 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-thiazole-5-carboxamide is sourced from PubChem (CID 90446462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).