2-[5-(aminomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)

C32H43F6N3O7S — CID 87622620

About 2-[5-(aminomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)

2-[5-(aminomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87622620) has the molecular formula C32H43F6N3O7S and a molecular weight of 727.77 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[5-(aminomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87622620
• Molecular Formula: C32H43F6N3O7S
• Molecular Weight: 727.77 g/mol
• Exact Mass: 727.27
• IUPAC Name: 2-[5-(aminomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(-c2c(CN)c(CC(C)C)nc(CC(C)C)c2CC(=O)N2CCC(S(C)(=O)=O)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H41N3O3S.2C2HF3O2/c1-18(2)13-25-23(15-27(32)31-12-11-22(17-31)35(6,33)34)28(21-9-7-20(5)8-10-21)24(16-29)26(30-25)14-19(3)4;2*3-2(4,5)1(6)7/h7-10,18-19,22H,11-17,29H2,1-6H3;2*(H,6,7)
• InChIKey: QWTWHNPKFXVFOB-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 167.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.77
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[5-(aminomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (CID 87622620) is 2-[5-(aminomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[5-(aminomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[5-(aminomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(-c2c(CN)c(CC(C)C)nc(CC(C)C)c2CC(=O)N2CCC(S(C)(=O)=O)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[5-(aminomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QWTWHNPKFXVFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O3S.2C2HF3O2/c1-18(2)13-25-23(15-27(32)31-12-11-22(17-31)35(6,33)34)28(21-9-7-20(5)8-10-21)24(16-29)26(30-25)14-19(3)4;2*3-2(4,5)1(6)7/h7-10,18-19,22H,11-17,29H2,1-6H3;2*(H,6,7).

What are the key properties of 2-[5-(aminomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

2-[5-(aminomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 727.77 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(aminomethyl)-4-(4-methylphenyl)-2,6-bis(2-methylpropyl)-3-pyridinyl]-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87622620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).