N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide

C28H23FN6O3 — CID 146252415

About N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide

N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide (PubChem CID 146252415) has the molecular formula C28H23FN6O3 and a molecular weight of 510.53 g/mol. Its IUPAC name is N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide
• PubChem CID: 146252415
• Molecular Formula: C28H23FN6O3
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.18
• IUPAC Name: N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide
• SMILES: O=C(Nc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH]c1=O)C1(c2ccccc2)CCC1
• InChI: InChI=1S/C28H23FN6O3/c29-20-10-5-4-7-18(20)17-35-24(21-11-14-38-34-21)15-22(33-35)25-30-16-23(26(36)32-25)31-27(37)28(12-6-13-28)19-8-2-1-3-9-19/h1-5,7-11,14-16H,6,12-13,17H2,(H,31,37)(H,30,32,36)
• InChIKey: RHLZVORUPKRDTC-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 118.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide?

The IUPAC name of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide (CID 146252415) is N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide.

What is the SMILES notation for N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide?

The canonical SMILES for N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide is O=C(Nc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH]c1=O)C1(c2ccccc2)CCC1.

What is the InChIKey of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide?

The InChIKey is RHLZVORUPKRDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O3/c29-20-10-5-4-7-18(20)17-35-24(21-11-14-38-34-21)15-22(33-35)25-30-16-23(26(36)32-25)31-27(37)28(12-6-13-28)19-8-2-1-3-9-19/h1-5,7-11,14-16H,6,12-13,17H2,(H,31,37)(H,30,32,36).

What are the key properties of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide?

N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide has a molecular weight of 510.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-6-oxo-1H-pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide is sourced from PubChem (CID 146252415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).