2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C31H25F4N5O2 — CID 118393551

About 2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393551) has the molecular formula C31H25F4N5O2 and a molecular weight of 575.57 g/mol. Its IUPAC name is 2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
• PubChem CID: 118393551
• Molecular Formula: C31H25F4N5O2
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.19
• IUPAC Name: 2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
• SMILES: Cn1ccc(-c2cc(C(=O)Nc3cc(-c4ccc(C(C)(C)O)cn4)cnc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
• InChI: InChI=1S/C31H25F4N5O2/c1-30(2,42)20-9-10-25(36-17-20)19-13-27(28(37-16-19)18-7-5-4-6-8-18)38-29(41)22-14-21(26-11-12-40(3)39-26)23(15-24(22)32)31(33,34)35/h4-17,42H,1-3H3,(H,38,41)
• InChIKey: QVEREYMZYJNVPY-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393551) is 2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cc(-c4ccc(C(C)(C)O)cn4)cnc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.

What is the InChIKey of 2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The InChIKey is QVEREYMZYJNVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F4N5O2/c1-30(2,42)20-9-10-25(36-17-20)19-13-27(28(37-16-19)18-7-5-4-6-8-18)38-29(41)22-14-21(26-11-12-40(3)39-26)23(15-24(22)32)31(33,34)35/h4-17,42H,1-3H3,(H,38,41).

What are the key properties of 2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 575.57 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).