bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C20H20F9N5O5 — CID 10188478

About bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 10188478) has the molecular formula C20H20F9N5O5 and a molecular weight of 581.39 g/mol. Its IUPAC name is bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
• PubChem CID: 10188478
• Molecular Formula: C20H20F9N5O5
• Molecular Weight: 581.39 g/mol
• Exact Mass: 581.13
• IUPAC Name: bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
• SMILES: N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](Nc2ccc(C(F)(F)F)cn2)CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O.2C2HF3O2/c17-16(18,19)10-3-4-14(22-8-10)23-11-6-13(21-9-11)15(25)24-5-1-2-12(24)7-20;2*3-2(4,5)1(6)7/h3-4,8,11-13,21H,1-2,5-6,9H2,(H,22,23);2*(H,6,7)/t11-,12-,13-;;/m0../s1
• InChIKey: ILSIVXGRENXXKE-DUXBUTLISA-N
• XLogP: 3.02
• TPSA: 155.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.39
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?

The IUPAC name of bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 10188478) is bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](Nc2ccc(C(F)(F)F)cn2)CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?

The InChIKey is ILSIVXGRENXXKE-DUXBUTLISA-N. The full InChI is InChI=1S/C16H18F3N5O.2C2HF3O2/c17-16(18,19)10-3-4-14(22-8-10)23-11-6-13(21-9-11)15(25)24-5-1-2-12(24)7-20;2*3-2(4,5)1(6)7/h3-4,8,11-13,21H,1-2,5-6,9H2,(H,22,23);2*(H,6,7)/t11-,12-,13-;;/m0../s1.

What are the key properties of bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?

bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 581.39 g/mol, XLogP of 3.02, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10188478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).