(3S)-1-methyl-3-[[2-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one

C15H19F3N6O2 — CID 97318487

IUPAC(3S)-1-methyl-3-[[2-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one
SMILESCN1CC[C@H](Nc2cc(C(F)(F)F)nc(N[C@H]3CCN(C)C3=O)n2)C1=O
InChIInChI=1S/C15H19F3N6O2/c1-23-5-3-8(12(23)25)19-11-7-10(15(16,17)18)21-14(22-11)20-9-4-6-24(2)13(9)26/h7-9H,3-6H2,1-2H3,(H2,19,20,21,22)/t8-,9-/m0/s1
InChIKeyDJEMESNXJICZBP-IUCAKERBSA-N
MW372.35 g/mol
LogP0.78
Rot. Bonds4

About (3S)-1-methyl-3-[[2-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one

(3S)-1-methyl-3-[[2-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one (PubChem CID 97318487) has the molecular formula C15H19F3N6O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is (3S)-1-methyl-3-[[2-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-methyl-3-[[2-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one
PubChem CID97318487
Molecular FormulaC15H19F3N6O2
Molecular Weight372.35 g/mol
Exact Mass372.15
IUPAC Name(3S)-1-methyl-3-[[2-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one
SMILESCN1CC[C@H](Nc2cc(C(F)(F)F)nc(N[C@H]3CCN(C)C3=O)n2)C1=O
InChIInChI=1S/C15H19F3N6O2/c1-23-5-3-8(12(23)25)19-11-7-10(15(16,17)18)21-14(22-11)20-9-4-6-24(2)13(9)26/h7-9H,3-6H2,1-2H3,(H2,19,20,21,22)/t8-,9-/m0/s1
InChIKeyDJEMESNXJICZBP-IUCAKERBSA-N
XLogP0.78
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-3-[[2-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-methyl-3-[[2-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one (CID 97318487) is (3S)-1-methyl-3-[[2-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-methyl-3-[[2-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-methyl-3-[[2-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one is CN1CC[C@H](Nc2cc(C(F)(F)F)nc(N[C@H]3CCN(C)C3=O)n2)C1=O.
What is the InChIKey of (3S)-1-methyl-3-[[2-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one?
The InChIKey is DJEMESNXJICZBP-IUCAKERBSA-N. The full InChI is InChI=1S/C15H19F3N6O2/c1-23-5-3-8(12(23)25)19-11-7-10(15(16,17)18)21-14(22-11)20-9-4-6-24(2)13(9)26/h7-9H,3-6H2,1-2H3,(H2,19,20,21,22)/t8-,9-/m0/s1.
What are the key properties of (3S)-1-methyl-3-[[2-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one?
(3S)-1-methyl-3-[[2-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one has a molecular weight of 372.35 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-3-[[2-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 97318487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).