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

C20H28Cl2N4O3 — CID 86603839

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 CID: 86603839
• Molecular Formula: C20H28Cl2N4O3
• Molecular Weight: 443.38 g/mol
• Exact Mass: 442.15
• IUPAC Name: (E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
• SMILES: Cl.O=C(/C=C/c1cnc(N[C@@H]2CCN(C(=O)CC3CCCCC3)C2)c(Cl)c1)NO
• InChI: 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
• InChIKey: GEXZGRRJEVPQKE-SKNIJKBJSA-N
• XLogP: 3.66
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.38
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}

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).