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

C27H31F5N6O6 — CID 126706056

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-methoxyacetyl)oxypropanoate
SMILESCOCC(=O)OC(C)C(=O)OCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)n2)CC1
InChIInChI=1S/C27H31F5N6O6/c1-16(44-23(40)14-42-2)24(41)43-13-22(39)37-8-4-17(5-9-37)19-12-21(35-20-11-18(3-7-33-20)27(30,31)32)36-25(34-19)38-10-6-26(28,29)15-38/h3,7,11-12,16-17H,4-6,8-10,13-15H2,1-2H3,(H,33,34,35,36)
InChIKeyWZZCATCWQZQMSQ-UHFFFAOYSA-N
MW630.57 g/mol
LogP3.31
Rot. Bonds10

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-methoxyacetyl)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-methoxyacetyl)oxypropanoate (PubChem CID 126706056) has the molecular formula C27H31F5N6O6 and a molecular weight of 630.57 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-methoxyacetyl)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-methoxyacetyl)oxypropanoate
PubChem CID126706056
Molecular FormulaC27H31F5N6O6
Molecular Weight630.57 g/mol
Exact Mass630.22
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-methoxyacetyl)oxypropanoate
SMILESCOCC(=O)OC(C)C(=O)OCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)n2)CC1
InChIInChI=1S/C27H31F5N6O6/c1-16(44-23(40)14-42-2)24(41)43-13-22(39)37-8-4-17(5-9-37)19-12-21(35-20-11-18(3-7-33-20)27(30,31)32)36-25(34-19)38-10-6-26(28,29)15-38/h3,7,11-12,16-17H,4-6,8-10,13-15H2,1-2H3,(H,33,34,35,36)
InChIKeyWZZCATCWQZQMSQ-UHFFFAOYSA-N
XLogP3.31
TPSA136.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
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-methoxyacetyl)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-methoxyacetyl)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-methoxyacetyl)oxypropanoate (CID 126706056) 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-methoxyacetyl)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-methoxyacetyl)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-methoxyacetyl)oxypropanoate is COCC(=O)OC(C)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-methoxyacetyl)oxypropanoate?
The InChIKey is WZZCATCWQZQMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5N6O6/c1-16(44-23(40)14-42-2)24(41)43-13-22(39)37-8-4-17(5-9-37)19-12-21(35-20-11-18(3-7-33-20)27(30,31)32)36-25(34-19)38-10-6-26(28,29)15-38/h3,7,11-12,16-17H,4-6,8-10,13-15H2,1-2H3,(H,33,34,35,36).
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-methoxyacetyl)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-methoxyacetyl)oxypropanoate has a molecular weight of 630.57 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 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-methoxyacetyl)oxypropanoate is sourced from PubChem (CID 126706056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).