1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide

C21H26F3N5O2S — CID 162450011

About 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide

1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162450011) has the molecular formula C21H26F3N5O2S and a molecular weight of 469.53 g/mol. Its IUPAC name is 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 162450011
• Molecular Formula: C21H26F3N5O2S
• Molecular Weight: 469.53 g/mol
• Exact Mass: 469.18
• IUPAC Name: 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1nc(N)ccc1CNC(=O)[C@H](C)N1CC(Cc2ccc(C(F)(F)F)s2)CC1C(N)=O
• InChI: InChI=1S/C21H26F3N5O2S/c1-11-14(3-6-18(25)28-11)9-27-20(31)12(2)29-10-13(8-16(29)19(26)30)7-15-4-5-17(32-15)21(22,23)24/h3-6,12-13,16H,7-10H2,1-2H3,(H2,25,28)(H2,26,30)(H,27,31)/t12-,13?,16?/m0/s1
• InChIKey: DMFNEZOVNHJIMM-FUJMWEONSA-N
• XLogP: 2.48
• TPSA: 114.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.53
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide (CID 162450011) is 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide is Cc1nc(N)ccc1CNC(=O)[C@H](C)N1CC(Cc2ccc(C(F)(F)F)s2)CC1C(N)=O.

What is the InChIKey of 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is DMFNEZOVNHJIMM-FUJMWEONSA-N. The full InChI is InChI=1S/C21H26F3N5O2S/c1-11-14(3-6-18(25)28-11)9-27-20(31)12(2)29-10-13(8-16(29)19(26)30)7-15-4-5-17(32-15)21(22,23)24/h3-6,12-13,16H,7-10H2,1-2H3,(H2,25,28)(H2,26,30)(H,27,31)/t12-,13?,16?/m0/s1.

What are the key properties of 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide?

1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 469.53 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[5-(trifluoromethyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162450011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).