6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C22H17F6N5O5 — CID 121374539

About 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 121374539) has the molecular formula C22H17F6N5O5 and a molecular weight of 545.40 g/mol. Its IUPAC name is 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 121374539
• Molecular Formula: C22H17F6N5O5
• Molecular Weight: 545.40 g/mol
• Exact Mass: 545.11
• IUPAC Name: 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: N#C[C@@]1(C2CC2)CCN(c2ccnc(Nc3cc(C(F)(F)F)c(C(=O)O)cn3)c2)C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H16F3N5O3.C2HF3O2/c21-20(22,23)14-8-16(26-9-13(14)17(29)30)27-15-7-12(3-5-25-15)28-6-4-19(10-24,18(28)31)11-1-2-11;3-2(4,5)1(6)7/h3,5,7-9,11H,1-2,4,6H2,(H,29,30)(H,25,26,27);(H,6,7)/t19-;/m1./s1
• InChIKey: YHVLBWDFBJYPEU-FSRHSHDFSA-N
• XLogP: 4.23
• TPSA: 156.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.40
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 121374539) is 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is N#C[C@@]1(C2CC2)CCN(c2ccnc(Nc3cc(C(F)(F)F)c(C(=O)O)cn3)c2)C1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is YHVLBWDFBJYPEU-FSRHSHDFSA-N. The full InChI is InChI=1S/C20H16F3N5O3.C2HF3O2/c21-20(22,23)14-8-16(26-9-13(14)17(29)30)27-15-7-12(3-5-25-15)28-6-4-19(10-24,18(28)31)11-1-2-11;3-2(4,5)1(6)7/h3,5,7-9,11H,1-2,4,6H2,(H,29,30)(H,25,26,27);(H,6,7)/t19-;/m1./s1.

What are the key properties of 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 545.40 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 121374539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).