(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride

C19H24Cl2FN5O2 — CID 135900392

IUPAC(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(/C=C/c1cnc(N[C@@H]2CCN(CCc3cccc(F)c3)C2)cn1)NO
InChIInChI=1S/C19H22FN5O2.2ClH/c20-15-3-1-2-14(10-15)6-8-25-9-7-17(13-25)23-18-12-21-16(11-22-18)4-5-19(26)24-27;;/h1-5,10-12,17,27H,6-9,13H2,(H,22,23)(H,24,26);2*1H/b5-4+;;/t17-;;/m1../s1
InChIKeyDKTDWWIRAWIRSW-RJOVDZFVSA-N
MW444.34 g/mol
LogP2.71
Rot. Bonds7

About (E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride

(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride (PubChem CID 135900392) has the molecular formula C19H24Cl2FN5O2 and a molecular weight of 444.34 g/mol. Its IUPAC name is (E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
PubChem CID135900392
Molecular FormulaC19H24Cl2FN5O2
Molecular Weight444.34 g/mol
Exact Mass443.13
IUPAC Name(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(/C=C/c1cnc(N[C@@H]2CCN(CCc3cccc(F)c3)C2)cn1)NO
InChIInChI=1S/C19H22FN5O2.2ClH/c20-15-3-1-2-14(10-15)6-8-25-9-7-17(13-25)23-18-12-21-16(11-22-18)4-5-19(26)24-27;;/h1-5,10-12,17,27H,6-9,13H2,(H,22,23)(H,24,26);2*1H/b5-4+;;/t17-;;/m1../s1
InChIKeyDKTDWWIRAWIRSW-RJOVDZFVSA-N
XLogP2.71
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 52.71
H-Bond Donors ≤ 53
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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Related Compounds

3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride
CID 173048701
(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128671
acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 173125260
(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-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173048741
N-hydroxy-3-[5-[[(3R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 136501071
(E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride
CID 135900425
3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
CID 136653803
3-[5-[[(3R)-1-[2-(2-chlorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173048729
methyl 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90741378
3-[5-[[(3R)-1-[2-(2,6-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128738
3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128684

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride?
The IUPAC name of (E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride (CID 135900392) is (E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride is Cl.Cl.O=C(/C=C/c1cnc(N[C@@H]2CCN(CCc3cccc(F)c3)C2)cn1)NO.
What is the InChIKey of (E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride?
The InChIKey is DKTDWWIRAWIRSW-RJOVDZFVSA-N. The full InChI is InChI=1S/C19H22FN5O2.2ClH/c20-15-3-1-2-14(10-15)6-8-25-9-7-17(13-25)23-18-12-21-16(11-22-18)4-5-19(26)24-27;;/h1-5,10-12,17,27H,6-9,13H2,(H,22,23)(H,24,26);2*1H/b5-4+;;/t17-;;/m1../s1.
What are the key properties of (E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride?
(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride has a molecular weight of 444.34 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride is sourced from PubChem (CID 135900392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).