3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide

C20H23ClN4O2 — CID 91145604

IUPAC3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESCc1ccc(CN2CC[C@@H](Nc3ncc(C=CC(=O)NO)cc3Cl)C2)cc1
InChIInChI=1S/C20H23ClN4O2/c1-14-2-4-15(5-3-14)12-25-9-8-17(13-25)23-20-18(21)10-16(11-22-20)6-7-19(26)24-27/h2-7,10-11,17,27H,8-9,12-13H2,1H3,(H,22,23)(H,24,26)/t17-/m1/s1
InChIKeyDNSQDKFWIOELRE-QGZVFWFLSA-N
MW386.88 g/mol
LogP3.25
Rot. Bonds6

About 3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide

3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 91145604) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
PubChem CID91145604
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESCc1ccc(CN2CC[C@@H](Nc3ncc(C=CC(=O)NO)cc3Cl)C2)cc1
InChIInChI=1S/C20H23ClN4O2/c1-14-2-4-15(5-3-14)12-25-9-8-17(13-25)23-20-18(21)10-16(11-22-20)6-7-19(26)24-27/h2-7,10-11,17,27H,8-9,12-13H2,1H3,(H,22,23)(H,24,26)/t17-/m1/s1
InChIKeyDNSQDKFWIOELRE-QGZVFWFLSA-N
XLogP3.25
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.25
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;dihydrochloride
CID 173125197
3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91171302
(E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87637487
(E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636956
(E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87740536
3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173149553
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-[[1-(2-methylpropyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87637881
3-[5-chloro-6-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173124857
(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 87636671
N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 173124805
(E)-N-hydroxy-3-[4-methyl-2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enamide;dihydrochloride
CID 87637691

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide (CID 91145604) is 3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide is Cc1ccc(CN2CC[C@@H](Nc3ncc(C=CC(=O)NO)cc3Cl)C2)cc1.
What is the InChIKey of 3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The InChIKey is DNSQDKFWIOELRE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c1-14-2-4-15(5-3-14)12-25-9-8-17(13-25)23-20-18(21)10-16(11-22-20)6-7-19(26)24-27/h2-7,10-11,17,27H,8-9,12-13H2,1H3,(H,22,23)(H,24,26)/t17-/m1/s1.
What are the key properties of 3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 386.88 g/mol, XLogP of 3.25, 6 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-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 91145604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).