[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate

C28H32F5N5O6 — CID 134215509

IUPAC[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate
SMILESCC(OC(=O)CO)C(=O)OCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C(F)(F)F)ccn3)c2)CC1
InChIInChI=1S/C28H32F5N5O6/c1-17(44-25(41)14-39)26(42)43-15-24(40)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
InChIKeyPDDBIQAHHXJSII-UHFFFAOYSA-N
MW629.58 g/mol
LogP3.28
Rot. Bonds9

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

[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate (PubChem CID 134215509) has the molecular formula C28H32F5N5O6 and a molecular weight of 629.58 g/mol. Its IUPAC name is [2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate.

Molecular Properties

Compound Name[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate
PubChem CID134215509
Molecular FormulaC28H32F5N5O6
Molecular Weight629.58 g/mol
Exact Mass629.23
IUPAC Name[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate
SMILESCC(OC(=O)CO)C(=O)OCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C(F)(F)F)ccn3)c2)CC1
InChIInChI=1S/C28H32F5N5O6/c1-17(44-25(41)14-39)26(42)43-15-24(40)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
InChIKeyPDDBIQAHHXJSII-UHFFFAOYSA-N
XLogP3.28
TPSA125.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.58
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate?
The IUPAC name of [2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate (CID 134215509) is [2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate.
What is the SMILES notation for [2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate?
The canonical SMILES for [2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate is CC(OC(=O)CO)C(=O)OCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C(F)(F)F)ccn3)c2)CC1.
What is the InChIKey of [2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate?
The InChIKey is PDDBIQAHHXJSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F5N5O6/c1-17(44-25(41)14-39)26(42)43-15-24(40)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-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate?
[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate 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-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate is sourced from PubChem (CID 134215509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).