2-fluoro-N-[2-phenyl-5-(2,2,2-trifluoro-1-hydroxyethyl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C27H16F7N5O2 — CID 118408705

About 2-fluoro-N-[2-phenyl-5-(2,2,2-trifluoro-1-hydroxyethyl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-[2-phenyl-5-(2,2,2-trifluoro-1-hydroxyethyl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118408705) has the molecular formula C27H16F7N5O2 and a molecular weight of 575.44 g/mol. Its IUPAC name is 2-fluoro-N-[2-phenyl-5-(2,2,2-trifluoro-1-hydroxyethyl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-phenyl-5-(2,2,2-trifluoro-1-hydroxyethyl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
• PubChem CID: 118408705
• Molecular Formula: C27H16F7N5O2
• Molecular Weight: 575.44 g/mol
• Exact Mass: 575.12
• IUPAC Name: 2-fluoro-N-[2-phenyl-5-(2,2,2-trifluoro-1-hydroxyethyl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1c2cc(C(O)C(F)(F)F)ccc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
• InChI: InChI=1S/C27H16F7N5O2/c28-20-13-19(26(29,30)31)16(23-35-9-4-10-36-23)12-17(20)25(41)37-24-18-11-14(22(40)27(32,33)34)7-8-21(18)38-39(24)15-5-2-1-3-6-15/h1-13,22,40H,(H,37,41)
• InChIKey: YNMXTDHKBPXWFH-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.44
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-phenyl-5-(2,2,2-trifluoro-1-hydroxyethyl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[2-phenyl-5-(2,2,2-trifluoro-1-hydroxyethyl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118408705) is 2-fluoro-N-[2-phenyl-5-(2,2,2-trifluoro-1-hydroxyethyl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[2-phenyl-5-(2,2,2-trifluoro-1-hydroxyethyl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[2-phenyl-5-(2,2,2-trifluoro-1-hydroxyethyl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is O=C(Nc1c2cc(C(O)C(F)(F)F)ccc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.

What is the InChIKey of 2-fluoro-N-[2-phenyl-5-(2,2,2-trifluoro-1-hydroxyethyl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

The InChIKey is YNMXTDHKBPXWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F7N5O2/c28-20-13-19(26(29,30)31)16(23-35-9-4-10-36-23)12-17(20)25(41)37-24-18-11-14(22(40)27(32,33)34)7-8-21(18)38-39(24)15-5-2-1-3-6-15/h1-13,22,40H,(H,37,41).

What are the key properties of 2-fluoro-N-[2-phenyl-5-(2,2,2-trifluoro-1-hydroxyethyl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

2-fluoro-N-[2-phenyl-5-(2,2,2-trifluoro-1-hydroxyethyl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 575.44 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-phenyl-5-(2,2,2-trifluoro-1-hydroxyethyl)indazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118408705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).