N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide

C25H16F5N7O2 — CID 71621422

About N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide

N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 71621422) has the molecular formula C25H16F5N7O2 and a molecular weight of 541.44 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 71621422
• Molecular Formula: C25H16F5N7O2
• Molecular Weight: 541.44 g/mol
• Exact Mass: 541.13
• IUPAC Name: N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
• SMILES: Nc1nc(-c2cc(-c3ccon3)n(Cc3cccc(F)c3F)n2)ncc1NC(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H16F5N7O2/c26-16-3-1-2-14(21(16)27)12-37-20(17-8-9-39-36-17)10-18(35-37)23-32-11-19(22(31)34-23)33-24(38)13-4-6-15(7-5-13)25(28,29)30/h1-11H,12H2,(H,33,38)(H2,31,32,34)
• InChIKey: SIYWHNIAJZCTNY-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 124.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 71621422) is N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Nc1nc(-c2cc(-c3ccon3)n(Cc3cccc(F)c3F)n2)ncc1NC(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is SIYWHNIAJZCTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5N7O2/c26-16-3-1-2-14(21(16)27)12-37-20(17-8-9-39-36-17)10-18(35-37)23-32-11-19(22(31)34-23)33-24(38)13-4-6-15(7-5-13)25(28,29)30/h1-11H,12H2,(H,33,38)(H2,31,32,34).

What are the key properties of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?

N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 541.44 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 71621422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).