2-[1-[2-[1-(6-cyano-3-pyridinyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroacetic acid

C30H22F3N5O6 — CID 166111646

About 2-[1-[2-[1-(6-cyano-3-pyridinyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-[1-[2-[1-(6-cyano-3-pyridinyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166111646) has the molecular formula C30H22F3N5O6 and a molecular weight of 605.53 g/mol. Its IUPAC name is 2-[1-[2-[1-(6-cyano-3-pyridinyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[1-(6-cyano-3-pyridinyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 166111646
• Molecular Formula: C30H22F3N5O6
• Molecular Weight: 605.53 g/mol
• Exact Mass: 605.15
• IUPAC Name: 2-[1-[2-[1-(6-cyano-3-pyridinyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3cnn(-c4ccc(C#N)nc4)c3)cc(=O)c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H21N5O4.C2HF3O2/c1-16-9-22(17(2)32-24-6-4-3-5-21(24)28(35)36)27-23(10-16)25(34)11-26(37-27)18-13-31-33(15-18)20-8-7-19(12-29)30-14-20;3-2(4,5)1(6)7/h3-11,13-15,17,32H,1-2H3,(H,35,36);(H,6,7)
• InChIKey: IWJQCJKICZTSRE-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 171.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.53
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[1-(6-cyano-3-pyridinyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[1-[2-[1-(6-cyano-3-pyridinyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 166111646) is 2-[1-[2-[1-(6-cyano-3-pyridinyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[1-[2-[1-(6-cyano-3-pyridinyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[1-[2-[1-(6-cyano-3-pyridinyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroacetic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3cnn(-c4ccc(C#N)nc4)c3)cc(=O)c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[1-[2-[1-(6-cyano-3-pyridinyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is IWJQCJKICZTSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O4.C2HF3O2/c1-16-9-22(17(2)32-24-6-4-3-5-21(24)28(35)36)27-23(10-16)25(34)11-26(37-27)18-13-31-33(15-18)20-8-7-19(12-29)30-14-20;3-2(4,5)1(6)7/h3-11,13-15,17,32H,1-2H3,(H,35,36);(H,6,7).

What are the key properties of 2-[1-[2-[1-(6-cyano-3-pyridinyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroacetic acid?

2-[1-[2-[1-(6-cyano-3-pyridinyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 605.53 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[1-(6-cyano-3-pyridinyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166111646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).