5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid;ethyl 2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane

C74H63F18N11O7 — CID 158173276

About 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid;ethyl 2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid;ethyl 2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane (PubChem CID 158173276) has the molecular formula C74H63F18N11O7 and a molecular weight of 1560.35 g/mol. Its IUPAC name is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid;ethyl 2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid;ethyl 2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane
• PubChem CID: 158173276
• Molecular Formula: C74H63F18N11O7
• Molecular Weight: 1560.35 g/mol
• Exact Mass: 1559.46
• IUPAC Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid;ethyl 2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane
• SMILES: C.CCOC(=O)Cn1nc(C(F)(F)F)c2c1C1CC1C2(F)F.Cc1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C(F)(F)C1CC21.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(C(F)(F)F)c2c1C1CC1C2(F)F
• InChI: InChI=1S/C31H25F5N4O2.C20H16F3N3O.C12H11F5N2O2.C10H7F5N2O2.CH4/c1-15-27-29(23-13-25(23)31(27,35)36)40(39-15)14-21(41)10-18(7-16-8-19(32)12-20(33)9-16)28-22(3-2-6-38-28)17-4-5-26(34)24(11-17)30(37)42;21-13-6-11(7-14(22)10-13)8-18(24)19-15(2-1-5-26-19)12-3-4-17(23)16(9-12)20(25)27;1-2-21-7(20)4-19-9-5-3-6(5)11(13,14)8(9)10(18-19)12(15,16)17;11-9(12)4-1-3(4)7-6(9)8(10(13,14)15)16-17(7)2-5(18)19;/h2-6,8-9,11-12,18,23,25H,7,10,13-14H2,1H3,(H2,37,42);1-7,9-10,18H,8,24H2,(H2,25,27);5-6H,2-4H2,1H3;3-4H,1-2H2,(H,18,19);1H4/t18-,23?,25?;18-;;;/m10.../s1
• InChIKey: FXSCEIKBLKBTJN-UDFCTEEWSA-N
• XLogP: 14.98
• TPSA: 272.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1560.35
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid;ethyl 2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane?

The IUPAC name of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid;ethyl 2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane (CID 158173276) is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid;ethyl 2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane.

What is the SMILES notation for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid;ethyl 2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane?

The canonical SMILES for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid;ethyl 2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane is C.CCOC(=O)Cn1nc(C(F)(F)F)c2c1C1CC1C2(F)F.Cc1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C(F)(F)C1CC21.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(C(F)(F)F)c2c1C1CC1C2(F)F.

What is the InChIKey of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid;ethyl 2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane?

The InChIKey is FXSCEIKBLKBTJN-UDFCTEEWSA-N. The full InChI is InChI=1S/C31H25F5N4O2.C20H16F3N3O.C12H11F5N2O2.C10H7F5N2O2.CH4/c1-15-27-29(23-13-25(23)31(27,35)36)40(39-15)14-21(41)10-18(7-16-8-19(32)12-20(33)9-16)28-22(3-2-6-38-28)17-4-5-26(34)24(11-17)30(37)42;21-13-6-11(7-14(22)10-13)8-18(24)19-15(2-1-5-26-19)12-3-4-17(23)16(9-12)20(25)27;1-2-21-7(20)4-19-9-5-3-6(5)11(13,14)8(9)10(18-19)12(15,16)17;11-9(12)4-1-3(4)7-6(9)8(10(13,14)15)16-17(7)2-5(18)19;/h2-6,8-9,11-12,18,23,25H,7,10,13-14H2,1H3,(H2,37,42);1-7,9-10,18H,8,24H2,(H2,25,27);5-6H,2-4H2,1H3;3-4H,1-2H2,(H,18,19);1H4/t18-,23?,25?;18-;;;/m10.../s1.

What are the key properties of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid;ethyl 2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane?

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid;ethyl 2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane has a molecular weight of 1560.35 g/mol, XLogP of 14.98, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetic acid;ethyl 2-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate;methane is sourced from PubChem (CID 158173276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).