(E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride

C19H20Cl2N4O3 — CID 87636752

IUPAC(E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccc(N[C@H]2CCN(C(=O)c3ccc(Cl)cc3)C2)nc1)NO
InChIInChI=1S/C19H19ClN4O3.ClH/c20-15-5-3-14(4-6-15)19(26)24-10-9-16(12-24)22-17-7-1-13(11-21-17)2-8-18(25)23-27;/h1-8,11,16,27H,9-10,12H2,(H,21,22)(H,23,25);1H/b8-2+;/t16-;/m0./s1
InChIKeyISYGNGNPSCAUDY-RHOBCAHPSA-N
MW423.30 g/mol
LogP3.00
Rot. Bonds5

About (E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride

(E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride (PubChem CID 87636752) has the molecular formula C19H20Cl2N4O3 and a molecular weight of 423.30 g/mol. Its IUPAC name is (E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
PubChem CID87636752
Molecular FormulaC19H20Cl2N4O3
Molecular Weight423.30 g/mol
Exact Mass422.09
IUPAC Name(E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccc(N[C@H]2CCN(C(=O)c3ccc(Cl)cc3)C2)nc1)NO
InChIInChI=1S/C19H19ClN4O3.ClH/c20-15-5-3-14(4-6-15)19(26)24-10-9-16(12-24)22-17-7-1-13(11-21-17)2-8-18(25)23-27;/h1-8,11,16,27H,9-10,12H2,(H,21,22)(H,23,25);1H/b8-2+;/t16-;/m0./s1
InChIKeyISYGNGNPSCAUDY-RHOBCAHPSA-N
XLogP3.00
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride (CID 87636752) is (E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride is Cl.O=C(/C=C/c1ccc(N[C@H]2CCN(C(=O)c3ccc(Cl)cc3)C2)nc1)NO.
What is the InChIKey of (E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The InChIKey is ISYGNGNPSCAUDY-RHOBCAHPSA-N. The full InChI is InChI=1S/C19H19ClN4O3.ClH/c20-15-5-3-14(4-6-15)19(26)24-10-9-16(12-24)22-17-7-1-13(11-21-17)2-8-18(25)23-27;/h1-8,11,16,27H,9-10,12H2,(H,21,22)(H,23,25);1H/b8-2+;/t16-;/m0./s1.
What are the key properties of (E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
(E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride has a molecular weight of 423.30 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride is sourced from PubChem (CID 87636752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).