[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate

C₂₈H₃₂F₅N₅O₆ — CID 126706057

About [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate

[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate (PubChem CID 126706057) has the molecular formula C₂₈H₃₂F₅N₅O₆ and a molecular weight of 629.58 g/mol. Its IUPAC name is [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate.

Molecular Properties

• Compound Name: [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate
• PubChem CID: 126706057
• Molecular Formula: C₂₈H₃₂F₅N₅O₆
• Molecular Weight: 629.58 g/mol
• Exact Mass: 629.23
• IUPAC Name: [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate
• SMILES: CC(OC(=O)COC(=O)CO)C(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C(F)(F)F)ccn3)c2)CC1
• InChI: InChI=1S/C28H32F5N5O6/c1-17(44-25(41)15-43-24(40)14-39)26(42)37-8-4-18(5-9-37)19-11-22(35-23(12-19)38-10-6-27(29,30)16-38)36(2)21-13-20(3-7-34-21)28(31,32)33/h3,7,11-13,17-18,39H,4-6,8-10,14-16H2,1-2H3
• InChIKey: BMIAUBNOQZDASG-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 125.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate?

The IUPAC name of [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate (CID 126706057) is [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate.

What is the SMILES notation for [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate?

The canonical SMILES for [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate is CC(OC(=O)COC(=O)CO)C(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C(F)(F)F)ccn3)c2)CC1.

What is the InChIKey of [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate?

The InChIKey is BMIAUBNOQZDASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F5N5O6/c1-17(44-25(41)15-43-24(40)14-39)26(42)37-8-4-18(5-9-37)19-11-22(35-23(12-19)38-10-6-27(29,30)16-38)36(2)21-13-20(3-7-34-21)28(31,32)33/h3,7,11-13,17-18,39H,4-6,8-10,14-16H2,1-2H3.

What are the key properties of [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate?

[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate has a molecular weight of 629.58 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate is sourced from PubChem (CID 126706057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126706057 — identifiers, structure, computed properties (public domain)

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