5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C62H46F12N8O6 — CID 160600058

IUPAC5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3=O)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3O)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C31H24F6N4O3.C31H22F6N4O3/c2*32-17-7-14(8-18(33)11-17)6-16(26-20(2-1-5-39-26)15-3-4-24(34)23(10-15)30(38)44)9-19(42)13-41-27-21-12-22(21)28(43)25(27)29(40-41)31(35,36)37/h1-5,7-8,10-11,16,21-22,28,43H,6,9,12-13H2,(H2,38,44);1-5,7-8,10-11,16,21-22H,6,9,12-13H2,(H2,38,44)/t16-,21?,22?,28?;16-,21?,22?/m11/s1
InChIKeyREDOPSPPPHOCBR-JKYODSTMSA-N
MW1227.08 g/mol
LogP11.38
Rot. Bonds18

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 160600058) has the molecular formula C62H46F12N8O6 and a molecular weight of 1227.08 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID160600058
Molecular FormulaC62H46F12N8O6
Molecular Weight1227.08 g/mol
Exact Mass1226.33
IUPAC Name5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3=O)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3O)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C31H24F6N4O3.C31H22F6N4O3/c2*32-17-7-14(8-18(33)11-17)6-16(26-20(2-1-5-39-26)15-3-4-24(34)23(10-15)30(38)44)9-19(42)13-41-27-21-12-22(21)28(43)25(27)29(40-41)31(35,36)37/h1-5,7-8,10-11,16,21-22,28,43H,6,9,12-13H2,(H2,38,44);1-5,7-8,10-11,16,21-22H,6,9,12-13H2,(H2,38,44)/t16-,21?,22?,28?;16-,21?,22?/m11/s1
InChIKeyREDOPSPPPHOCBR-JKYODSTMSA-N
XLogP11.38
TPSA219.04 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.08
LogP ≤ 511.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 160600058) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3=O)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3O)Cc2cc(F)cc(F)c2)ccc1F.
What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is REDOPSPPPHOCBR-JKYODSTMSA-N. The full InChI is InChI=1S/C31H24F6N4O3.C31H22F6N4O3/c2*32-17-7-14(8-18(33)11-17)6-16(26-20(2-1-5-39-26)15-3-4-24(34)23(10-15)30(38)44)9-19(42)13-41-27-21-12-22(21)28(43)25(27)29(40-41)31(35,36)37/h1-5,7-8,10-11,16,21-22,28,43H,6,9,12-13H2,(H2,38,44);1-5,7-8,10-11,16,21-22H,6,9,12-13H2,(H2,38,44)/t16-,21?,22?,28?;16-,21?,22?/m11/s1.
What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 1227.08 g/mol, XLogP of 11.38, 18 rotatable bonds, 3 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-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 160600058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).