(E)-3-[6-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide

C20H26FN5O2 — CID 51001464

IUPAC(E)-3-[6-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESCc1nn(C)c(C)c1C[C@H]1C[C@@H](F)CN1Cc1ccc(/C=C/C(=O)NO)cn1
InChIInChI=1S/C20H26FN5O2/c1-13-19(14(2)25(3)23-13)9-18-8-16(21)11-26(18)12-17-6-4-15(10-22-17)5-7-20(27)24-28/h4-7,10,16,18,28H,8-9,11-12H2,1-3H3,(H,24,27)/b7-5+/t16-,18-/m1/s1
InChIKeyOWCCIOSCDZMGCU-MPKNPAPTSA-N
MW387.46 g/mol
LogP2.11
Rot. Bonds6

About (E)-3-[6-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide

(E)-3-[6-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 51001464) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is (E)-3-[6-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide
PubChem CID51001464
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name(E)-3-[6-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESCc1nn(C)c(C)c1C[C@H]1C[C@@H](F)CN1Cc1ccc(/C=C/C(=O)NO)cn1
InChIInChI=1S/C20H26FN5O2/c1-13-19(14(2)25(3)23-13)9-18-8-16(21)11-26(18)12-17-6-4-15(10-22-17)5-7-20(27)24-28/h4-7,10,16,18,28H,8-9,11-12H2,1-3H3,(H,24,27)/b7-5+/t16-,18-/m1/s1
InChIKeyOWCCIOSCDZMGCU-MPKNPAPTSA-N
XLogP2.11
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[6-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide (CID 51001464) is (E)-3-[6-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[6-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[6-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide is Cc1nn(C)c(C)c1C[C@H]1C[C@@H](F)CN1Cc1ccc(/C=C/C(=O)NO)cn1.
What is the InChIKey of (E)-3-[6-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The InChIKey is OWCCIOSCDZMGCU-MPKNPAPTSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-13-19(14(2)25(3)23-13)9-18-8-16(21)11-26(18)12-17-6-4-15(10-22-17)5-7-20(27)24-28/h4-7,10,16,18,28H,8-9,11-12H2,1-3H3,(H,24,27)/b7-5+/t16-,18-/m1/s1.
What are the key properties of (E)-3-[6-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide?
(E)-3-[6-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 387.46 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 51001464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).