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

C49H55Cl2F5N10O6 — CID 162223114

About tert-butyl 4-[4-[6-amino-5-[1-(2-chloro-5-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2-chloro-5-fluorophenyl)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-chloro-5-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 162223114) has the molecular formula C49H55Cl2F5N10O6 and a molecular weight of 1045.94 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-[1-(2-chloro-5-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2-chloro-5-fluorophenyl)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-chloro-5-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 162223114
• Molecular Formula: C49H55Cl2F5N10O6
• Molecular Weight: 1045.94 g/mol
• Exact Mass: 1044.36
• IUPAC Name: tert-butyl 4-[4-[6-amino-5-[1-(2-chloro-5-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2-chloro-5-fluorophenyl)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)c1cc(F)ccc1Cl.CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1cc(F)ccc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H31ClFN5O3.C21H23ClFN5O.C2HF3O2/c1-16(21-12-19(28)5-6-22(21)27)35-23-11-17(13-30-24(23)29)18-14-31-33(15-18)20-7-9-32(10-8-20)25(34)36-26(2,3)4;1-13(18-9-16(23)2-3-19(18)22)29-20-8-14(10-26-21(20)24)15-11-27-28(12-15)17-4-6-25-7-5-17;3-2(4,5)1(6)7/h5-6,11-16,20H,7-10H2,1-4H3,(H2,29,30);2-3,8-13,17,25H,4-7H2,1H3,(H2,24,26);(H,6,7)
• InChIKey: XVYIWQUJBOLWRH-UHFFFAOYSA-N
• XLogP: 11.05
• 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	1045.94
LogP ≤ 5	11.05
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-chloro-5-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2-chloro-5-fluorophenyl)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-chloro-5-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 162223114) is tert-butyl 4-[4-[6-amino-5-[1-(2-chloro-5-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2-chloro-5-fluorophenyl)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-chloro-5-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2-chloro-5-fluorophenyl)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-chloro-5-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2-chloro-5-fluorophenyl)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)c1cc(F)ccc1Cl.CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1cc(F)ccc1Cl.O=C(O)C(F)(F)F.

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

The InChIKey is XVYIWQUJBOLWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O3.C21H23ClFN5O.C2HF3O2/c1-16(21-12-19(28)5-6-22(21)27)35-23-11-17(13-30-24(23)29)18-14-31-33(15-18)20-7-9-32(10-8-20)25(34)36-26(2,3)4;1-13(18-9-16(23)2-3-19(18)22)29-20-8-14(10-26-21(20)24)15-11-27-28(12-15)17-4-6-25-7-5-17;3-2(4,5)1(6)7/h5-6,11-16,20H,7-10H2,1-4H3,(H2,29,30);2-3,8-13,17,25H,4-7H2,1H3,(H2,24,26);(H,6,7).

What are the key properties of tert-butyl 4-[4-[6-amino-5-[1-(2-chloro-5-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2-chloro-5-fluorophenyl)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-chloro-5-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1045.94 g/mol, XLogP of 11.05, 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-chloro-5-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162223114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).