N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]prop-2-enamide

C13H19FN4O — CID 127267397

IUPACN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NC[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1
InChIInChI=1S/C13H19FN4O/c1-3-13(19)15-6-12-4-11(14)9-18(12)8-10-5-16-17(2)7-10/h3,5,7,11-12H,1,4,6,8-9H2,2H3,(H,15,19)/t11-,12-/m0/s1
InChIKeyPYLXKWHZTGRPKM-RYUDHWBXSA-N
MW266.32 g/mol
LogP0.63
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]prop-2-enamide

N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]prop-2-enamide (PubChem CID 127267397) has the molecular formula C13H19FN4O and a molecular weight of 266.32 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]prop-2-enamide
PubChem CID127267397
Molecular FormulaC13H19FN4O
Molecular Weight266.32 g/mol
Exact Mass266.15
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NC[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1
InChIInChI=1S/C13H19FN4O/c1-3-13(19)15-6-12-4-11(14)9-18(12)8-10-5-16-17(2)7-10/h3,5,7,11-12H,1,4,6,8-9H2,2H3,(H,15,19)/t11-,12-/m0/s1
InChIKeyPYLXKWHZTGRPKM-RYUDHWBXSA-N
XLogP0.63
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]prop-2-enamide (CID 127267397) is N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]prop-2-enamide is C=CC(=O)NC[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]prop-2-enamide?
The InChIKey is PYLXKWHZTGRPKM-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H19FN4O/c1-3-13(19)15-6-12-4-11(14)9-18(12)8-10-5-16-17(2)7-10/h3,5,7,11-12H,1,4,6,8-9H2,2H3,(H,15,19)/t11-,12-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]prop-2-enamide?
N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]prop-2-enamide has a molecular weight of 266.32 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 127267397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).