(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'}

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Related Compounds

3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91041578
(E)-3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636466
(E)-3-[5-chloro-6-[[1-(2-methylpropyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87637881
3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91171302
(E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid)
CID 86603842
3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90979276
3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960457
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91145604
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125197
3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90766298
3-[6-[[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173124813
3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91274458

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).