5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid

C63H60F9N9O5 — CID 160879662

About 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid (PubChem CID 160879662) has the molecular formula C63H60F9N9O5 and a molecular weight of 1194.21 g/mol. Its IUPAC name is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid
• PubChem CID: 160879662
• Molecular Formula: C63H60F9N9O5
• Molecular Weight: 1194.21 g/mol
• Exact Mass: 1193.46
• IUPAC Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid
• SMILES: Cc1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1CCCCC2.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(C(F)(F)F)c2c1CCCCC2
• InChI: InChI=1S/C32H31F3N4O2.C20H16F3N3O.C11H13F3N2O2/c1-19-26-6-3-2-4-8-30(26)39(38-19)18-25(40)15-22(12-20-13-23(33)17-24(34)14-20)31-27(7-5-11-37-31)21-9-10-29(35)28(16-21)32(36)41;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;12-11(13,14)10-7-4-2-1-3-5-8(7)16(15-10)6-9(17)18/h5,7,9-11,13-14,16-17,22H,2-4,6,8,12,15,18H2,1H3,(H2,36,41);1-7,9-10,18H,8,24H2,(H2,25,27);1-6H2,(H,17,18)/t22-;18-;/m10./s1
• InChIKey: SMWFVTRJLFUTKU-SLGYCFLGSA-N
• XLogP: 11.79
• TPSA: 227.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.21
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-1-(3,5-difluorophenyl)-5-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid?

The IUPAC name of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid (CID 160879662) is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid?

The canonical SMILES for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid is Cc1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1CCCCC2.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(C(F)(F)F)c2c1CCCCC2.

What is the InChIKey of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid?

The InChIKey is SMWFVTRJLFUTKU-SLGYCFLGSA-N. The full InChI is InChI=1S/C32H31F3N4O2.C20H16F3N3O.C11H13F3N2O2/c1-19-26-6-3-2-4-8-30(26)39(38-19)18-25(40)15-22(12-20-13-23(33)17-24(34)14-20)31-27(7-5-11-37-31)21-9-10-29(35)28(16-21)32(36)41;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;12-11(13,14)10-7-4-2-1-3-5-8(7)16(15-10)6-9(17)18/h5,7,9-11,13-14,16-17,22H,2-4,6,8,12,15,18H2,1H3,(H2,36,41);1-7,9-10,18H,8,24H2,(H2,25,27);1-6H2,(H,17,18)/t22-;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)-1-(3,5-difluorophenyl)-5-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid?

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid has a molecular weight of 1194.21 g/mol, XLogP of 11.79, 16 rotatable bonds, 4 hydrogen bond donors, and 11 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)-1-(3,5-difluorophenyl)-5-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 160879662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).