3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride

C17H22Cl2N4O3 — CID 173124902

IUPAC3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESCl.O=C(C=Cc1cnc(N[C@@H]2CCN(C(=O)C3CCC3)C2)c(Cl)c1)NO
InChIInChI=1S/C17H21ClN4O3.ClH/c18-14-8-11(4-5-15(23)21-25)9-19-16(14)20-13-6-7-22(10-13)17(24)12-2-1-3-12;/h4-5,8-9,12-13,25H,1-3,6-7,10H2,(H,19,20)(H,21,23);1H/t13-;/m1./s1
InChIKeyZJLSREZLIYCZDR-BTQNPOSSSA-N
MW401.29 g/mol
LogP2.49
Rot. Bonds5

About 3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride

3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride (PubChem CID 173124902) has the molecular formula C17H22Cl2N4O3 and a molecular weight of 401.29 g/mol. Its IUPAC name is 3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
PubChem CID173124902
Molecular FormulaC17H22Cl2N4O3
Molecular Weight401.29 g/mol
Exact Mass400.11
IUPAC Name3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESCl.O=C(C=Cc1cnc(N[C@@H]2CCN(C(=O)C3CCC3)C2)c(Cl)c1)NO
InChIInChI=1S/C17H21ClN4O3.ClH/c18-14-8-11(4-5-15(23)21-25)9-19-16(14)20-13-6-7-22(10-13)17(24)12-2-1-3-12;/h4-5,8-9,12-13,25H,1-3,6-7,10H2,(H,19,20)(H,21,23);1H/t13-;/m1./s1
InChIKeyZJLSREZLIYCZDR-BTQNPOSSSA-N
XLogP2.49
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 52.49
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-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90766298
3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90979276
3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91274458
3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91510828
(E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 86603839
3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90712877
ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 86603739
(E)-3-[5-chloro-6-[[(3R)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636106
3-[6-[(1-benzoylpiperidin-4-yl)amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90967564
3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173124857
3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91171302
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125197

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The IUPAC name of 3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride (CID 173124902) is 3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride.
What is the SMILES notation for 3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The canonical SMILES for 3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride is Cl.O=C(C=Cc1cnc(N[C@@H]2CCN(C(=O)C3CCC3)C2)c(Cl)c1)NO.
What is the InChIKey of 3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The InChIKey is ZJLSREZLIYCZDR-BTQNPOSSSA-N. The full InChI is InChI=1S/C17H21ClN4O3.ClH/c18-14-8-11(4-5-15(23)21-25)9-19-16(14)20-13-6-7-22(10-13)17(24)12-2-1-3-12;/h4-5,8-9,12-13,25H,1-3,6-7,10H2,(H,19,20)(H,21,23);1H/t13-;/m1./s1.
What are the key properties of 3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride has a molecular weight of 401.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride is sourced from PubChem (CID 173124902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).