Ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate;ethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylate

C₅₂H₅₈Cl₂F₂N₁₀O₆ — CID 159813523

About Ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate;ethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylate

Ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate;ethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylate (PubChem CID 159813523) has the molecular formula C₅₂H₅₈Cl₂F₂N₁₀O₆ and a molecular weight of 1028.00 g/mol. Its IUPAC name is ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate;ethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: Ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate;ethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylate
• PubChem CID: 159813523
• Molecular Formula: C₅₂H₅₈Cl₂F₂N₁₀O₆
• Molecular Weight: 1028.00 g/mol
• Exact Mass: 1026.39
• IUPAC Name: ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate;ethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1(Cc2cccc(Nc3ccn[nH]3)n2)CCN(C(=O)c2cccc(Cl)c2F)CC1.CCOC(=O)C1(Cc2cccc(Nc3ccnn3C(C)(C)C)n2)CCN(C(=O)c2cccc(Cl)c2F)CC1
• InChI: InChI=1S/C28H33ClFN5O3.C24H25ClFN5O3/c1-5-38-26(37)28(13-16-34(17-14-28)25(36)20-9-7-10-21(29)24(20)30)18-19-8-6-11-22(32-19)33-23-12-15-31-35(23)27(2,3)4;1-2-34-23(33)24(15-16-5-3-8-19(28-16)29-20-9-12-27-30-20)10-13-31(14-11-24)22(32)17-6-4-7-18(25)21(17)26/h6-12,15H,5,13-14,16-18H2,1-4H3,(H,32,33);3-9,12H,2,10-11,13-15H2,1H3,(H2,27,28,29,30)
• InChIKey: NLIFXJJVKPBISJ-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 189.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.00
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of Ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate;ethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylate?

The IUPAC name of Ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate;ethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylate (CID 159813523) is ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate;ethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for Ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate;ethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylate?

The canonical SMILES for Ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate;ethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2cccc(Nc3ccn[nH]3)n2)CCN(C(=O)c2cccc(Cl)c2F)CC1.CCOC(=O)C1(Cc2cccc(Nc3ccnn3C(C)(C)C)n2)CCN(C(=O)c2cccc(Cl)c2F)CC1.

What is the InChIKey of Ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate;ethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylate?

The InChIKey is NLIFXJJVKPBISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O3.C24H25ClFN5O3/c1-5-38-26(37)28(13-16-34(17-14-28)25(36)20-9-7-10-21(29)24(20)30)18-19-8-6-11-22(32-19)33-23-12-15-31-35(23)27(2,3)4;1-2-34-23(33)24(15-16-5-3-8-19(28-16)29-20-9-12-27-30-20)10-13-31(14-11-24)22(32)17-6-4-7-18(25)21(17)26/h6-12,15H,5,13-14,16-18H2,1-4H3,(H,32,33);3-9,12H,2,10-11,13-15H2,1H3,(H2,27,28,29,30).

What are the key properties of Ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate;ethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylate?

Ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate;ethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylate has a molecular weight of 1028.00 g/mol, XLogP of 9.97, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-(3-chloro-2-fluorobenzoyl)piperidine-4-carboxylate;ethyl 1-(3-chloro-2-fluorobenzoyl)-4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 159813523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159813523 — identifiers, structure, computed properties (public domain)

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