2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C27H19F4N5O2 — CID 175735845

About 2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 175735845) has the molecular formula C27H19F4N5O2 and a molecular weight of 521.47 g/mol. Its IUPAC name is 2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
• PubChem CID: 175735845
• Molecular Formula: C27H19F4N5O2
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.15
• IUPAC Name: 2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
• SMILES: C[C@@H](O)c1ccc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
• InChI: InChI=1S/C27H19F4N5O2/c1-15(37)16-8-9-18-23(12-16)35-36(17-6-3-2-4-7-17)25(18)34-26(38)20-13-19(24-32-10-5-11-33-24)21(14-22(20)28)27(29,30)31/h2-15,37H,1H3,(H,34,38)/t15-/m1/s1
• InChIKey: NZZREXCNGFUXGI-OAHLLOKOSA-N
• XLogP: 5.95
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 175735845) is 2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is C[C@@H](O)c1ccc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1.

What is the InChIKey of 2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

The InChIKey is NZZREXCNGFUXGI-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H19F4N5O2/c1-15(37)16-8-9-18-23(12-16)35-36(17-6-3-2-4-7-17)25(18)34-26(38)20-13-19(24-32-10-5-11-33-24)21(14-22(20)28)27(29,30)31/h2-15,37H,1H3,(H,34,38)/t15-/m1/s1.

What are the key properties of 2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 521.47 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 175735845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).