1-[2-[4-[[4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-2-one

C20H20F3N7O — CID 118130393

IUPAC1-[2-[4-[[4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cc(Nc2nccc(NCc3c(F)cc(F)cc3F)n2)cn1
InChIInChI=1S/C20H20F3N7O/c21-13-8-16(22)15(17(23)9-13)11-25-18-3-4-24-20(28-18)27-14-10-26-30(12-14)7-6-29-5-1-2-19(29)31/h3-4,8-10,12H,1-2,5-7,11H2,(H2,24,25,27,28)
InChIKeyAUYVICGJOHHQDQ-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.07
Rot. Bonds8

About 1-[2-[4-[[4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-2-one

1-[2-[4-[[4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-2-one (PubChem CID 118130393) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-[2-[4-[[4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[[4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-2-one
PubChem CID118130393
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name1-[2-[4-[[4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cc(Nc2nccc(NCc3c(F)cc(F)cc3F)n2)cn1
InChIInChI=1S/C20H20F3N7O/c21-13-8-16(22)15(17(23)9-13)11-25-18-3-4-24-20(28-18)27-14-10-26-30(12-14)7-6-29-5-1-2-19(29)31/h3-4,8-10,12H,1-2,5-7,11H2,(H2,24,25,27,28)
InChIKeyAUYVICGJOHHQDQ-UHFFFAOYSA-N
XLogP3.07
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[[4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-2-one (CID 118130393) is 1-[2-[4-[[4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[[4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[[4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cc(Nc2nccc(NCc3c(F)cc(F)cc3F)n2)cn1.
What is the InChIKey of 1-[2-[4-[[4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-2-one?
The InChIKey is AUYVICGJOHHQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O/c21-13-8-16(22)15(17(23)9-13)11-25-18-3-4-24-20(28-18)27-14-10-26-30(12-14)7-6-29-5-1-2-19(29)31/h3-4,8-10,12H,1-2,5-7,11H2,(H2,24,25,27,28).
What are the key properties of 1-[2-[4-[[4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-2-one?
1-[2-[4-[[4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-2-one has a molecular weight of 431.42 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[4-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 118130393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).