(3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one

C18H23F3N6O — CID 166913036

IUPAC(3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one
SMILESCC(=N\C[C@@]1(C)CCNC1=O)/C(=C\N)Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C18H23F3N6O/c1-10(25-9-17(2)5-6-23-15(17)28)13(7-22)26-16-24-8-12(18(19,20)21)14(27-16)11-3-4-11/h7-8,11H,3-6,9,22H2,1-2H3,(H,23,28)(H,24,26,27)/b13-7+,25-10+/t17-/m1/s1
InChIKeyXZSIUWBYZQVGKF-QQRYVDJMSA-N
MW396.42 g/mol
LogP2.57
Rot. Bonds6

About (3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one

(3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one (PubChem CID 166913036) has the molecular formula C18H23F3N6O and a molecular weight of 396.42 g/mol. Its IUPAC name is (3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one
PubChem CID166913036
Molecular FormulaC18H23F3N6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name(3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one
SMILESCC(=N\C[C@@]1(C)CCNC1=O)/C(=C\N)Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C18H23F3N6O/c1-10(25-9-17(2)5-6-23-15(17)28)13(7-22)26-16-24-8-12(18(19,20)21)14(27-16)11-3-4-11/h7-8,11H,3-6,9,22H2,1-2H3,(H,23,28)(H,24,26,27)/b13-7+,25-10+/t17-/m1/s1
InChIKeyXZSIUWBYZQVGKF-QQRYVDJMSA-N
XLogP2.57
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one (CID 166913036) is (3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one is CC(=N\C[C@@]1(C)CCNC1=O)/C(=C\N)Nc1ncc(C(F)(F)F)c(C2CC2)n1.
What is the InChIKey of (3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one?
The InChIKey is XZSIUWBYZQVGKF-QQRYVDJMSA-N. The full InChI is InChI=1S/C18H23F3N6O/c1-10(25-9-17(2)5-6-23-15(17)28)13(7-22)26-16-24-8-12(18(19,20)21)14(27-16)11-3-4-11/h7-8,11H,3-6,9,22H2,1-2H3,(H,23,28)(H,24,26,27)/b13-7+,25-10+/t17-/m1/s1.
What are the key properties of (3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one?
(3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one has a molecular weight of 396.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 166913036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).