3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride

C20H25Cl2F2N5O2 — CID 173048741

IUPAC3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(C=Cc1cnc(N[C@@H]2CCCN(CCc3ccc(F)cc3F)C2)cn1)NO
InChIInChI=1S/C20H23F2N5O2.2ClH/c21-15-4-3-14(18(22)10-15)7-9-27-8-1-2-17(13-27)25-19-12-23-16(11-24-19)5-6-20(28)26-29;;/h3-6,10-12,17,29H,1-2,7-9,13H2,(H,24,25)(H,26,28);2*1H/t17-;;/m1../s1
InChIKeyMSHZEMSFHKAPEB-ZEECNFPPSA-N
MW476.36 g/mol
LogP3.24
Rot. Bonds7

About 3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride

3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride (PubChem CID 173048741) has the molecular formula C20H25Cl2F2N5O2 and a molecular weight of 476.36 g/mol. Its IUPAC name is 3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
PubChem CID173048741
Molecular FormulaC20H25Cl2F2N5O2
Molecular Weight476.36 g/mol
Exact Mass475.14
IUPAC Name3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(C=Cc1cnc(N[C@@H]2CCCN(CCc3ccc(F)cc3F)C2)cn1)NO
InChIInChI=1S/C20H23F2N5O2.2ClH/c21-15-4-3-14(18(22)10-15)7-9-27-8-1-2-17(13-27)25-19-12-23-16(11-24-19)5-6-20(28)26-29;;/h3-6,10-12,17,29H,1-2,7-9,13H2,(H,24,25)(H,26,28);2*1H/t17-;;/m1../s1
InChIKeyMSHZEMSFHKAPEB-ZEECNFPPSA-N
XLogP3.24
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 53.24
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-(2-chlorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173048729
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]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 135900392
(E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride
CID 135900425
(E)-3-[5-[[(3R)-1-[2-(2,6-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
CID 135900404
(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128671
N-hydroxy-3-[5-[[(3R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 136501071
3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
CID 136653803
acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 173125260
3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125101
3-[5-[[(3R)-1-[2-(2,6-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128738
methyl 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90741378

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride?
The IUPAC name of 3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride (CID 173048741) is 3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride.
What is the SMILES notation for 3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride?
The canonical SMILES for 3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride is Cl.Cl.O=C(C=Cc1cnc(N[C@@H]2CCCN(CCc3ccc(F)cc3F)C2)cn1)NO.
What is the InChIKey of 3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride?
The InChIKey is MSHZEMSFHKAPEB-ZEECNFPPSA-N. The full InChI is InChI=1S/C20H23F2N5O2.2ClH/c21-15-4-3-14(18(22)10-15)7-9-27-8-1-2-17(13-27)25-19-12-23-16(11-24-19)5-6-20(28)26-29;;/h3-6,10-12,17,29H,1-2,7-9,13H2,(H,24,25)(H,26,28);2*1H/t17-;;/m1../s1.
What are the key properties of 3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride?
3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride has a molecular weight of 476.36 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride is sourced from PubChem (CID 173048741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).