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

C17H21FN6O2 — CID 87636466

IUPAC(E)-3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cnc(N[C@@H]2CCN(CCn3cccn3)C2)c(F)c1)NO
InChIInChI=1S/C17H21FN6O2/c18-15-10-13(2-3-16(25)22-26)11-19-17(15)21-14-4-7-23(12-14)8-9-24-6-1-5-20-24/h1-3,5-6,10-11,14,26H,4,7-9,12H2,(H,19,21)(H,22,25)/b3-2+/t14-/m1/s1
InChIKeyPNKFJQFCHFBHGJ-BAABZTOOSA-N
MW360.39 g/mol
LogP1.12
Rot. Bonds7

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

(E)-3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 87636466) has the molecular formula C17H21FN6O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is (E)-3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
PubChem CID87636466
Molecular FormulaC17H21FN6O2
Molecular Weight360.39 g/mol
Exact Mass360.17
IUPAC Name(E)-3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cnc(N[C@@H]2CCN(CCn3cccn3)C2)c(F)c1)NO
InChIInChI=1S/C17H21FN6O2/c18-15-10-13(2-3-16(25)22-26)11-19-17(15)21-14-4-7-23(12-14)8-9-24-6-1-5-20-24/h1-3,5-6,10-11,14,26H,4,7-9,12H2,(H,19,21)(H,22,25)/b3-2+/t14-/m1/s1
InChIKeyPNKFJQFCHFBHGJ-BAABZTOOSA-N
XLogP1.12
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960457
3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91041578
(E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87637032
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-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91145604
(E)-3-[5-[[(3R)-1-[2-(2,6-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
CID 135900404
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125197
(E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87636745
(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636921
(E)-3-[6-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87790355
3-[6-[(1-benzylpyrrolidin-3-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 73060716

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide (CID 87636466) is (E)-3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1cnc(N[C@@H]2CCN(CCn3cccn3)C2)c(F)c1)NO.
What is the InChIKey of (E)-3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The InChIKey is PNKFJQFCHFBHGJ-BAABZTOOSA-N. The full InChI is InChI=1S/C17H21FN6O2/c18-15-10-13(2-3-16(25)22-26)11-19-17(15)21-14-4-7-23(12-14)8-9-24-6-1-5-20-24/h1-3,5-6,10-11,14,26H,4,7-9,12H2,(H,19,21)(H,22,25)/b3-2+/t14-/m1/s1.
What are the key properties of (E)-3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
(E)-3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 360.39 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 87636466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).