(E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide

C14H17F3N4O2 — CID 87637032

IUPAC(E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cnc(N[C@@H]2CCN(CC(F)F)C2)c(F)c1)NO
InChIInChI=1S/C14H17F3N4O2/c15-11-5-9(1-2-13(22)20-23)6-18-14(11)19-10-3-4-21(7-10)8-12(16)17/h1-2,5-6,10,12,23H,3-4,7-8H2,(H,18,19)(H,20,22)/b2-1+/t10-/m1/s1
InChIKeyDPIBWOHAPVFBFI-TXXBHVLJSA-N
MW330.31 g/mol
LogP1.49
Rot. Bonds6

About (E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide

(E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 87637032) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is (E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide
PubChem CID87637032
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name(E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cnc(N[C@@H]2CCN(CC(F)F)C2)c(F)c1)NO
InChIInChI=1S/C14H17F3N4O2/c15-11-5-9(1-2-13(22)20-23)6-18-14(11)19-10-3-4-21(7-10)8-12(16)17/h1-2,5-6,10,12,23H,3-4,7-8H2,(H,18,19)(H,20,22)/b2-1+/t10-/m1/s1
InChIKeyDPIBWOHAPVFBFI-TXXBHVLJSA-N
XLogP1.49
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze (E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide 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 (E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide (CID 87637032) is (E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1cnc(N[C@@H]2CCN(CC(F)F)C2)c(F)c1)NO.
What is the InChIKey of (E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide?
The InChIKey is DPIBWOHAPVFBFI-TXXBHVLJSA-N. The full InChI is InChI=1S/C14H17F3N4O2/c15-11-5-9(1-2-13(22)20-23)6-18-14(11)19-10-3-4-21(7-10)8-12(16)17/h1-2,5-6,10,12,23H,3-4,7-8H2,(H,18,19)(H,20,22)/b2-1+/t10-/m1/s1.
What are the key properties of (E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide?
(E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 330.31 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 87637032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).