3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride

C19H22Cl3FN4O2 — CID 173124784

IUPAC3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(NO)C(F)=Cc1cnc(N[C@@H]2CCN(Cc3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C19H20ClFN4O2.2ClH/c20-16-8-14(9-17(21)19(26)24-27)10-22-18(16)23-15-6-7-25(12-15)11-13-4-2-1-3-5-13;;/h1-5,8-10,15,27H,6-7,11-12H2,(H,22,23)(H,24,26);2*1H/t15-;;/m1../s1
InChIKeyFAKMIOWPUOKKLF-QCUBGVIVSA-N
MW463.77 g/mol
LogP4.08
Rot. Bonds6

About 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride

3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride (PubChem CID 173124784) has the molecular formula C19H22Cl3FN4O2 and a molecular weight of 463.77 g/mol. Its IUPAC name is 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride
PubChem CID173124784
Molecular FormulaC19H22Cl3FN4O2
Molecular Weight463.77 g/mol
Exact Mass462.08
IUPAC Name3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(NO)C(F)=Cc1cnc(N[C@@H]2CCN(Cc3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C19H20ClFN4O2.2ClH/c20-16-8-14(9-17(21)19(26)24-27)10-22-18(16)23-15-6-7-25(12-15)11-13-4-2-1-3-5-13;;/h1-5,8-10,15,27H,6-7,11-12H2,(H,22,23)(H,24,26);2*1H/t15-;;/m1../s1
InChIKeyFAKMIOWPUOKKLF-QCUBGVIVSA-N
XLogP4.08
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.77
LogP ≤ 54.08
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-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid
CID 68960130
3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91171302
3-[5-chloro-6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide
CID 91591730
3-[6-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide
CID 91178498
(Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 87637083
2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 173124917
2-N-(1-benzylpyrrolidin-3-yl)-3-chloropyridine-2,5-diamine
CID 130558164
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125197
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91145604
(E)-3-[5-chloro-6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87637487
(Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
CID 68961945
(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636921

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride?
The IUPAC name of 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride (CID 173124784) is 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride.
What is the SMILES notation for 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride?
The canonical SMILES for 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride is Cl.Cl.O=C(NO)C(F)=Cc1cnc(N[C@@H]2CCN(Cc3ccccc3)C2)c(Cl)c1.
What is the InChIKey of 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride?
The InChIKey is FAKMIOWPUOKKLF-QCUBGVIVSA-N. The full InChI is InChI=1S/C19H20ClFN4O2.2ClH/c20-16-8-14(9-17(21)19(26)24-27)10-22-18(16)23-15-6-7-25(12-15)11-13-4-2-1-3-5-13;;/h1-5,8-10,15,27H,6-7,11-12H2,(H,22,23)(H,24,26);2*1H/t15-;;/m1../s1.
What are the key properties of 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride?
3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride has a molecular weight of 463.77 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride is sourced from PubChem (CID 173124784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).