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

C26H29F5N6O6 — CID 126706053

IUPAC[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate
SMILESCC(OC(=O)CO)C(=O)OCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)n2)CC1
InChIInChI=1S/C26H29F5N6O6/c1-15(43-22(40)12-38)23(41)42-13-21(39)36-7-3-16(4-8-36)18-11-20(34-19-10-17(2-6-32-19)26(29,30)31)35-24(33-18)37-9-5-25(27,28)14-37/h2,6,10-11,15-16,38H,3-5,7-9,12-14H2,1H3,(H,32,33,34,35)
InChIKeyNBVZZAYMUDIZHV-UHFFFAOYSA-N
MW616.54 g/mol
LogP2.65
Rot. Bonds9

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

[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate (PubChem CID 126706053) has the molecular formula C26H29F5N6O6 and a molecular weight of 616.54 g/mol. Its IUPAC name is [2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate.

Molecular Properties

Compound Name[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate
PubChem CID126706053
Molecular FormulaC26H29F5N6O6
Molecular Weight616.54 g/mol
Exact Mass616.21
IUPAC Name[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate
SMILESCC(OC(=O)CO)C(=O)OCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)n2)CC1
InChIInChI=1S/C26H29F5N6O6/c1-15(43-22(40)12-38)23(41)42-13-21(39)36-7-3-16(4-8-36)18-11-20(34-19-10-17(2-6-32-19)26(29,30)31)35-24(33-18)37-9-5-25(27,28)14-37/h2,6,10-11,15-16,38H,3-5,7-9,12-14H2,1H3,(H,32,33,34,35)
InChIKeyNBVZZAYMUDIZHV-UHFFFAOYSA-N
XLogP2.65
TPSA147.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.54
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]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-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate?
The IUPAC name of [2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate (CID 126706053) is [2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate.
What is the SMILES notation for [2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate?
The canonical SMILES for [2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate is CC(OC(=O)CO)C(=O)OCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)n2)CC1.
What is the InChIKey of [2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate?
The InChIKey is NBVZZAYMUDIZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5N6O6/c1-15(43-22(40)12-38)23(41)42-13-21(39)36-7-3-16(4-8-36)18-11-20(34-19-10-17(2-6-32-19)26(29,30)31)35-24(33-18)37-9-5-25(27,28)14-37/h2,6,10-11,15-16,38H,3-5,7-9,12-14H2,1H3,(H,32,33,34,35).
What are the key properties of [2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate?
[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate has a molecular weight of 616.54 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate is sourced from PubChem (CID 126706053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).