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

C20H28Cl2N4O3 — CID 86603839

IUPAC(E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1cnc(N[C@@H]2CCN(C(=O)CC3CCCCC3)C2)c(Cl)c1)NO
InChIInChI=1S/C20H27ClN4O3.ClH/c21-17-10-15(6-7-18(26)24-28)12-22-20(17)23-16-8-9-25(13-16)19(27)11-14-4-2-1-3-5-14;/h6-7,10,12,14,16,28H,1-5,8-9,11,13H2,(H,22,23)(H,24,26);1H/b7-6+;/t16-;/m1./s1
InChIKeyGEXZGRRJEVPQKE-SKNIJKBJSA-N
MW443.38 g/mol
LogP3.66
Rot. Bonds6

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

(E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride (PubChem CID 86603839) has the molecular formula C20H28Cl2N4O3 and a molecular weight of 443.38 g/mol. Its IUPAC name is (E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
PubChem CID86603839
Molecular FormulaC20H28Cl2N4O3
Molecular Weight443.38 g/mol
Exact Mass442.15
IUPAC Name(E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1cnc(N[C@@H]2CCN(C(=O)CC3CCCCC3)C2)c(Cl)c1)NO
InChIInChI=1S/C20H27ClN4O3.ClH/c21-17-10-15(6-7-18(26)24-28)12-22-20(17)23-16-8-9-25(13-16)19(27)11-14-4-2-1-3-5-14;/h6-7,10,12,14,16,28H,1-5,8-9,11,13H2,(H,22,23)(H,24,26);1H/b7-6+;/t16-;/m1./s1
InChIKeyGEXZGRRJEVPQKE-SKNIJKBJSA-N
XLogP3.66
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 53.66
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-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90979276
3-[5-chloro-6-[[(3R)-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173124902
ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 91277565
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)piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91274458
3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90712877
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-(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 (E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride (CID 86603839) is (E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride is Cl.O=C(/C=C/c1cnc(N[C@@H]2CCN(C(=O)CC3CCCCC3)C2)c(Cl)c1)NO.
What is the InChIKey of (E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The InChIKey is GEXZGRRJEVPQKE-SKNIJKBJSA-N. The full InChI is InChI=1S/C20H27ClN4O3.ClH/c21-17-10-15(6-7-18(26)24-28)12-22-20(17)23-16-8-9-25(13-16)19(27)11-14-4-2-1-3-5-14;/h6-7,10,12,14,16,28H,1-5,8-9,11,13H2,(H,22,23)(H,24,26);1H/b7-6+;/t16-;/m1./s1.
What are the key properties of (E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
(E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride has a molecular weight of 443.38 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride is sourced from PubChem (CID 86603839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).