(E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid)

C34H43FN4O8S2 — CID 86603842

IUPAC(E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid)
SMILESCCCCCC#CCN1CC[C@@H](Nc2ncc(/C=C/C(=O)NO)cc2F)C1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H27FN4O2.2C7H8O3S/c1-2-3-4-5-6-7-11-25-12-10-17(15-25)23-20-18(21)13-16(14-22-20)8-9-19(26)24-27;2*1-6-2-4-7(5-3-6)11(8,9)10/h8-9,13-14,17,27H,2-5,10-12,15H2,1H3,(H,22,23)(H,24,26);2*2-5H,1H3,(H,8,9,10)/b9-8+;;/t17-;;/m1../s1
InChIKeyGVSRABFMXNXKEI-UZQQGAHOSA-N
MW718.87 g/mol
LogP5.29
Rot. Bonds10

About (E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid)

(E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid) (PubChem CID 86603842) has the molecular formula C34H43FN4O8S2 and a molecular weight of 718.87 g/mol. Its IUPAC name is (E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid).

Molecular Properties

Compound Name(E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid)
PubChem CID86603842
Molecular FormulaC34H43FN4O8S2
Molecular Weight718.87 g/mol
Exact Mass718.25
IUPAC Name(E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid)
SMILESCCCCCC#CCN1CC[C@@H](Nc2ncc(/C=C/C(=O)NO)cc2F)C1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H27FN4O2.2C7H8O3S/c1-2-3-4-5-6-7-11-25-12-10-17(15-25)23-20-18(21)13-16(14-22-20)8-9-19(26)24-27;2*1-6-2-4-7(5-3-6)11(8,9)10/h8-9,13-14,17,27H,2-5,10-12,15H2,1H3,(H,22,23)(H,24,26);2*2-5H,1H3,(H,8,9,10)/b9-8+;;/t17-;;/m1../s1
InChIKeyGVSRABFMXNXKEI-UZQQGAHOSA-N
XLogP5.29
TPSA186.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.87
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid)?
The IUPAC name of (E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid) (CID 86603842) is (E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid).
What is the SMILES notation for (E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid)?
The canonical SMILES for (E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid) is CCCCCC#CCN1CC[C@@H](Nc2ncc(/C=C/C(=O)NO)cc2F)C1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid)?
The InChIKey is GVSRABFMXNXKEI-UZQQGAHOSA-N. The full InChI is InChI=1S/C20H27FN4O2.2C7H8O3S/c1-2-3-4-5-6-7-11-25-12-10-17(15-25)23-20-18(21)13-16(14-22-20)8-9-19(26)24-27;2*1-6-2-4-7(5-3-6)11(8,9)10/h8-9,13-14,17,27H,2-5,10-12,15H2,1H3,(H,22,23)(H,24,26);2*2-5H,1H3,(H,8,9,10)/b9-8+;;/t17-;;/m1../s1.
What are the key properties of (E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid)?
(E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid) has a molecular weight of 718.87 g/mol, XLogP of 5.29, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 86603842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).