3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide

C19H21ClN4O2 — CID 91171302

IUPAC3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1cnc(N[C@H]2CCN(Cc3ccccc3)C2)c(Cl)c1)NO
InChIInChI=1S/C19H21ClN4O2/c20-17-10-15(6-7-18(25)23-26)11-21-19(17)22-16-8-9-24(13-16)12-14-4-2-1-3-5-14/h1-7,10-11,16,26H,8-9,12-13H2,(H,21,22)(H,23,25)/t16-/m0/s1
InChIKeyAQWGQXOSSBNIEC-INIZCTEOSA-N
MW372.86 g/mol
LogP2.94
Rot. Bonds6

About 3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide

3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 91171302) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
PubChem CID91171302
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1cnc(N[C@H]2CCN(Cc3ccccc3)C2)c(Cl)c1)NO
InChIInChI=1S/C19H21ClN4O2/c20-17-10-15(6-7-18(25)23-26)11-21-19(17)22-16-8-9-24(13-16)12-14-4-2-1-3-5-14/h1-7,10-11,16,26H,8-9,12-13H2,(H,21,22)(H,23,25)/t16-/m0/s1
InChIKeyAQWGQXOSSBNIEC-INIZCTEOSA-N
XLogP2.94
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 52.94
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-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91145604
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125197
(E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87637487
3-[5-chloro-6-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91156598
(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636921
3-[6-[(1-benzylpyrrolidin-3-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 73060716
3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride
CID 173124784
3-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;trihydrochloride
CID 173124826
3-[5-chloro-6-[[(3R)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90712877
3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid
CID 68960130
3-[6-[(1-benzoylpiperidin-4-yl)amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 90967564
(E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636956

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide (CID 91171302) is 3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide is O=C(C=Cc1cnc(N[C@H]2CCN(Cc3ccccc3)C2)c(Cl)c1)NO.
What is the InChIKey of 3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide?
The InChIKey is AQWGQXOSSBNIEC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21ClN4O2/c20-17-10-15(6-7-18(25)23-26)11-21-19(17)22-16-8-9-24(13-16)12-14-4-2-1-3-5-14/h1-7,10-11,16,26H,8-9,12-13H2,(H,21,22)(H,23,25)/t16-/m0/s1.
What are the key properties of 3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide?
3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 372.86 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 91171302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).