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

C19H18Cl2N4O3 — CID 90712877

IUPAC3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1cnc(N[C@@H]2CCN(C(=O)c3ccccc3Cl)C2)c(Cl)c1)NO
InChIInChI=1S/C19H18Cl2N4O3/c20-15-4-2-1-3-14(15)19(27)25-8-7-13(11-25)23-18-16(21)9-12(10-22-18)5-6-17(26)24-28/h1-6,9-10,13,28H,7-8,11H2,(H,22,23)(H,24,26)/t13-/m1/s1
InChIKeyCECYKEGGBGMYML-CYBMUJFWSA-N
MW421.28 g/mol
LogP3.23
Rot. Bonds5

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

3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 90712877) has the molecular formula C19H18Cl2N4O3 and a molecular weight of 421.28 g/mol. Its IUPAC name is 3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
PubChem CID90712877
Molecular FormulaC19H18Cl2N4O3
Molecular Weight421.28 g/mol
Exact Mass420.08
IUPAC Name3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1cnc(N[C@@H]2CCN(C(=O)c3ccccc3Cl)C2)c(Cl)c1)NO
InChIInChI=1S/C19H18Cl2N4O3/c20-15-4-2-1-3-14(15)19(27)25-8-7-13(11-25)23-18-16(21)9-12(10-22-18)5-6-17(26)24-28/h1-6,9-10,13,28H,7-8,11H2,(H,22,23)(H,24,26)/t13-/m1/s1
InChIKeyCECYKEGGBGMYML-CYBMUJFWSA-N
XLogP3.23
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.23
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

(E)-3-[5-chloro-6-[[(3R)-1-(3-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636106
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-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173124902
3-[6-[(1-benzoylpiperidin-4-yl)amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90967564
3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91171302
3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91274458
3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91156598
(E)-3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 86603839
(E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636945
3-[5-chloro-6-[[(3R)-1-[4-[(dimethylamino)methyl]cyclohexanecarbonyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91510828
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91145604

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide (CID 90712877) is 3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide is O=C(C=Cc1cnc(N[C@@H]2CCN(C(=O)c3ccccc3Cl)C2)c(Cl)c1)NO.
What is the InChIKey of 3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The InChIKey is CECYKEGGBGMYML-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18Cl2N4O3/c20-15-4-2-1-3-14(15)19(27)25-8-7-13(11-25)23-18-16(21)9-12(10-22-18)5-6-17(26)24-28/h1-6,9-10,13,28H,7-8,11H2,(H,22,23)(H,24,26)/t13-/m1/s1.
What are the key properties of 3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 421.28 g/mol, XLogP of 3.23, 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-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 90712877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).