(4S,5R)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C14H17FN6O — CID 129004538

IUPAC(4S,5R)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](CNc2ncc(F)cn2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C14H17FN6O/c1-20-8-10(5-19-20)13-9(3-12(22)21(13)2)4-16-14-17-6-11(15)7-18-14/h5-9,13H,3-4H2,1-2H3,(H,16,17,18)/t9-,13+/m0/s1
InChIKeyPPXNMJYJPADSIF-TVQRCGJNSA-N
MW304.33 g/mol
LogP0.98
Rot. Bonds4

About (4S,5R)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(4S,5R)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 129004538) has the molecular formula C14H17FN6O and a molecular weight of 304.33 g/mol. Its IUPAC name is (4S,5R)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID129004538
Molecular FormulaC14H17FN6O
Molecular Weight304.33 g/mol
Exact Mass304.14
IUPAC Name(4S,5R)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](CNc2ncc(F)cn2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C14H17FN6O/c1-20-8-10(5-19-20)13-9(3-12(22)21(13)2)4-16-14-17-6-11(15)7-18-14/h5-9,13H,3-4H2,1-2H3,(H,16,17,18)/t9-,13+/m0/s1
InChIKeyPPXNMJYJPADSIF-TVQRCGJNSA-N
XLogP0.98
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,5R)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 129004538) is (4S,5R)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is CN1C(=O)C[C@@H](CNc2ncc(F)cn2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of (4S,5R)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is PPXNMJYJPADSIF-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H17FN6O/c1-20-8-10(5-19-20)13-9(3-12(22)21(13)2)4-16-14-17-6-11(15)7-18-14/h5-9,13H,3-4H2,1-2H3,(H,16,17,18)/t9-,13+/m0/s1.
What are the key properties of (4S,5R)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(4S,5R)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 304.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 129004538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).