(3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpyrrolidine-3-carboxamide

C16H23FN4O4S — CID 147292328

IUPAC(3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpyrrolidine-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CCN(S(=O)(=O)c2ccc(OC/C(=C/F)CN)nc2)C1
InChIInChI=1S/C16H23FN4O4S/c1-20(2)16(22)13-5-6-21(10-13)26(23,24)14-3-4-15(19-9-14)25-11-12(7-17)8-18/h3-4,7,9,13H,5-6,8,10-11,18H2,1-2H3/b12-7+/t13-/m0/s1
InChIKeyCULBYVWFWFFGMZ-WHGQRRHOSA-N
MW386.45 g/mol
LogP0.37
Rot. Bonds7

About (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpyrrolidine-3-carboxamide

(3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpyrrolidine-3-carboxamide (PubChem CID 147292328) has the molecular formula C16H23FN4O4S and a molecular weight of 386.45 g/mol. Its IUPAC name is (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpyrrolidine-3-carboxamide
PubChem CID147292328
Molecular FormulaC16H23FN4O4S
Molecular Weight386.45 g/mol
Exact Mass386.14
IUPAC Name(3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpyrrolidine-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CCN(S(=O)(=O)c2ccc(OC/C(=C/F)CN)nc2)C1
InChIInChI=1S/C16H23FN4O4S/c1-20(2)16(22)13-5-6-21(10-13)26(23,24)14-3-4-15(19-9-14)25-11-12(7-17)8-18/h3-4,7,9,13H,5-6,8,10-11,18H2,1-2H3/b12-7+/t13-/m0/s1
InChIKeyCULBYVWFWFFGMZ-WHGQRRHOSA-N
XLogP0.37
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpyrrolidine-3-carboxamide with MolForge

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Related Compounds

N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]pyridine-3-sulfonamide
CID 16822434
3-[(4-ethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 24687267
1-methyl-5-oxo-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide
CID 45812769
1'-(3-Methylbutyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine] 1,1-dioxide
CID 118740594
(3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-ol
CID 149125751
US12178809, Example 40
CID 153048543
US12178809, Example 44
CID 153082382
US12178809, Example 28
CID 153148547
US12178809, Example 16
CID 153573737
US12178809, Example 05
CID 153573746
US12178809, Example 22
CID 153573750
US12178809, Example 53
CID 153573751

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpyrrolidine-3-carboxamide (CID 147292328) is (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpyrrolidine-3-carboxamide is CN(C)C(=O)[C@H]1CCN(S(=O)(=O)c2ccc(OC/C(=C/F)CN)nc2)C1.
What is the InChIKey of (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The InChIKey is CULBYVWFWFFGMZ-WHGQRRHOSA-N. The full InChI is InChI=1S/C16H23FN4O4S/c1-20(2)16(22)13-5-6-21(10-13)26(23,24)14-3-4-15(19-9-14)25-11-12(7-17)8-18/h3-4,7,9,13H,5-6,8,10-11,18H2,1-2H3/b12-7+/t13-/m0/s1.
What are the key properties of (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpyrrolidine-3-carboxamide?
(3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpyrrolidine-3-carboxamide has a molecular weight of 386.45 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 147292328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).