Tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyridin-2-amine

C₅₃H₆₄Cl₄F₂N₁₀O₆ — CID 157081737

About Tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyridin-2-amine

Tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyridin-2-amine (PubChem CID 157081737) has the molecular formula C₅₃H₆₄Cl₄F₂N₁₀O₆ and a molecular weight of 1116.97 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: Tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyridin-2-amine
• PubChem CID: 157081737
• Molecular Formula: C₅₃H₆₄Cl₄F₂N₁₀O₆
• Molecular Weight: 1116.97 g/mol
• Exact Mass: 1114.37
• IUPAC Name: tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyridin-2-amine
• SMILES: CC(Oc1cc(-c2cn[nH]c2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C26H30Cl2FN5O3.C16H13Cl2FN4O.C11H21NO2/c1-15(22-19(27)5-6-20(29)23(22)28)36-21-11-16(12-31-24(21)30)17-13-32-34(14-17)18-7-9-33(10-8-18)25(35)37-26(2,3)4;1-8(14-11(17)2-3-12(19)15(14)18)24-13-4-9(5-21-16(13)20)10-6-22-23-7-10;1-9-5-7-12(8-6-9)10(13)14-11(2,3)4/h5-6,11-15,18H,7-10H2,1-4H3,(H2,30,31);2-8H,1H3,(H2,20,21)(H,22,23);9H,5-8H2,1-4H3
• InChIKey: ADPXLRXFJGFKPD-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 201.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.97
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyridin-2-amine?

The IUPAC name of Tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyridin-2-amine (CID 157081737) is tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyridin-2-amine.

What is the SMILES notation for Tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyridin-2-amine?

The canonical SMILES for Tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyridin-2-amine is CC(Oc1cc(-c2cn[nH]c2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.CC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of Tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyridin-2-amine?

The InChIKey is ADPXLRXFJGFKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2FN5O3.C16H13Cl2FN4O.C11H21NO2/c1-15(22-19(27)5-6-20(29)23(22)28)36-21-11-16(12-31-24(21)30)17-13-32-34(14-17)18-7-9-33(10-8-18)25(35)37-26(2,3)4;1-8(14-11(17)2-3-12(19)15(14)18)24-13-4-9(5-21-16(13)20)10-6-22-23-7-10;1-9-5-7-12(8-6-9)10(13)14-11(2,3)4/h5-6,11-15,18H,7-10H2,1-4H3,(H2,30,31);2-8H,1H3,(H2,20,21)(H,22,23);9H,5-8H2,1-4H3.

What are the key properties of Tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyridin-2-amine?

Tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyridin-2-amine has a molecular weight of 1116.97 g/mol, XLogP of 13.98, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1H-pyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 157081737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157081737 — identifiers, structure, computed properties (public domain)

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