tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

C49H55Cl4F3N10O6 — CID 157458298

About tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 157458298) has the molecular formula C49H55Cl4F3N10O6 and a molecular weight of 1078.85 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 157458298
• Molecular Formula: C49H55Cl4F3N10O6
• Molecular Weight: 1078.85 g/mol
• Exact Mass: 1076.30
• IUPAC Name: tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: CC(Oc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1N)c1c(Cl)cccc1Cl.CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)cccc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H31Cl2N5O3.C21H23Cl2N5O.C2HF3O2/c1-16(23-20(27)6-5-7-21(23)28)35-22-12-17(13-30-24(22)29)18-14-31-33(15-18)19-8-10-32(11-9-19)25(34)36-26(2,3)4;1-13(20-17(22)3-2-4-18(20)23)29-19-9-14(10-26-21(19)24)15-11-27-28(12-15)16-5-7-25-8-6-16;3-2(4,5)1(6)7/h5-7,12-16,19H,8-11H2,1-4H3,(H2,29,30);2-4,9-13,16,25H,5-8H2,1H3,(H2,24,26);(H,6,7)
• InChIKey: NGBADTQUTIOUQO-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 210.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.85
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 157458298) is tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is CC(Oc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1N)c1c(Cl)cccc1Cl.CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)cccc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is NGBADTQUTIOUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O3.C21H23Cl2N5O.C2HF3O2/c1-16(23-20(27)6-5-7-21(23)28)35-22-12-17(13-30-24(22)29)18-14-31-33(15-18)19-8-10-32(11-9-19)25(34)36-26(2,3)4;1-13(20-17(22)3-2-4-18(20)23)29-19-9-14(10-26-21(19)24)15-11-27-28(12-15)16-5-7-25-8-6-16;3-2(4,5)1(6)7/h5-7,12-16,19H,8-11H2,1-4H3,(H2,29,30);2-4,9-13,16,25H,5-8H2,1H3,(H2,24,26);(H,6,7).

What are the key properties of tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?

tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1078.85 g/mol, XLogP of 12.08, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2,6-dichlorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157458298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).