5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C62H52F12N8O6 — CID 157078219

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 157078219) has the molecular formula C62H52F12N8O6 and a molecular weight of 1233.12 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 157078219
• Molecular Formula: C62H52F12N8O6
• Molecular Weight: 1233.12 g/mol
• Exact Mass: 1232.38
• IUPAC Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC(O)C3)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC(O)C3)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/2C31H26F6N4O3/c2*32-19-9-16(10-20(33)13-19)8-18(28-23(2-1-7-39-28)17-3-5-26(34)24(12-17)30(38)44)11-22(43)15-41-27-6-4-21(42)14-25(27)29(40-41)31(35,36)37/h2*1-3,5,7,9-10,12-13,18,21,42H,4,6,8,11,14-15H2,(H2,38,44)/t2*18-,21?/m11/s1
• InChIKey: ADFOETBCWXLTIE-OHQXNRIASA-N
• XLogP: 10.63
• TPSA: 222.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.12
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 157078219) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC(O)C3)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC(O)C3)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is ADFOETBCWXLTIE-OHQXNRIASA-N. The full InChI is InChI=1S/2C31H26F6N4O3/c2*32-19-9-16(10-20(33)13-19)8-18(28-23(2-1-7-39-28)17-3-5-26(34)24(12-17)30(38)44)11-22(43)15-41-27-6-4-21(42)14-25(27)29(40-41)31(35,36)37/h2*1-3,5,7,9-10,12-13,18,21,42H,4,6,8,11,14-15H2,(H2,38,44)/t2*18-,21?/m11/s1.

What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 1233.12 g/mol, XLogP of 10.63, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 157078219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).