5-[[4-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

C21H23F3N6O3 — CID 68531908

IUPAC5-[[4-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESCOCCN1CC(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)CC1=O
InChIInChI=1S/C21H23F3N6O3/c1-33-5-4-30-11-12(6-18(30)32)9-25-19-15(21(22,23)24)10-26-20(29-19)27-14-2-3-16-13(7-14)8-17(31)28-16/h2-3,7,10,12H,4-6,8-9,11H2,1H3,(H,28,31)(H2,25,26,27,29)
InChIKeyQQGLLJLUJJEUPA-UHFFFAOYSA-N
MW464.45 g/mol
LogP2.64
Rot. Bonds8

About 5-[[4-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

5-[[4-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (PubChem CID 68531908) has the molecular formula C21H23F3N6O3 and a molecular weight of 464.45 g/mol. Its IUPAC name is 5-[[4-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[[4-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
PubChem CID68531908
Molecular FormulaC21H23F3N6O3
Molecular Weight464.45 g/mol
Exact Mass464.18
IUPAC Name5-[[4-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESCOCCN1CC(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)CC1=O
InChIInChI=1S/C21H23F3N6O3/c1-33-5-4-30-11-12(6-18(30)32)9-25-19-15(21(22,23)24)10-26-20(29-19)27-14-2-3-16-13(7-14)8-17(31)28-16/h2-3,7,10,12H,4-6,8-9,11H2,1H3,(H,28,31)(H2,25,26,27,29)
InChIKeyQQGLLJLUJJEUPA-UHFFFAOYSA-N
XLogP2.64
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[[4-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (CID 68531908) is 5-[[4-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[[4-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[[4-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is COCCN1CC(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)CC1=O.
What is the InChIKey of 5-[[4-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The InChIKey is QQGLLJLUJJEUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O3/c1-33-5-4-30-11-12(6-18(30)32)9-25-19-15(21(22,23)24)10-26-20(29-19)27-14-2-3-16-13(7-14)8-17(31)28-16/h2-3,7,10,12H,4-6,8-9,11H2,1H3,(H,28,31)(H2,25,26,27,29).
What are the key properties of 5-[[4-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
5-[[4-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one has a molecular weight of 464.45 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 68531908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).