[(3S)-1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone

C18H25FN4O5S — CID 175664789

IUPAC[(3S)-1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone
SMILESNCC(=CF)COc1ccc(S(=O)(=O)N2CC[C@H](C(=O)N3CCOCC3)C2)cn1
InChIInChI=1S/C18H25FN4O5S/c19-9-14(10-20)13-28-17-2-1-16(11-21-17)29(25,26)23-4-3-15(12-23)18(24)22-5-7-27-8-6-22/h1-2,9,11,15H,3-8,10,12-13,20H2/t15-/m0/s1
InChIKeyANDMKDBOFBDBRK-HNNXBMFYSA-N
MW428.49 g/mol
LogP0.14
Rot. Bonds7

About [(3S)-1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone

[(3S)-1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 175664789) has the molecular formula C18H25FN4O5S and a molecular weight of 428.49 g/mol. Its IUPAC name is [(3S)-1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone
PubChem CID175664789
Molecular FormulaC18H25FN4O5S
Molecular Weight428.49 g/mol
Exact Mass428.15
IUPAC Name[(3S)-1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone
SMILESNCC(=CF)COc1ccc(S(=O)(=O)N2CC[C@H](C(=O)N3CCOCC3)C2)cn1
InChIInChI=1S/C18H25FN4O5S/c19-9-14(10-20)13-28-17-2-1-16(11-21-17)29(25,26)23-4-3-15(12-23)18(24)22-5-7-27-8-6-22/h1-2,9,11,15H,3-8,10,12-13,20H2/t15-/m0/s1
InChIKeyANDMKDBOFBDBRK-HNNXBMFYSA-N
XLogP0.14
TPSA115.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-{[1-(2-Fluorobenzenesulfonyl)pyrrolidin-3-YL]oxy}pyridine-3-carbonyl)morpholine
CID 91904310
4-(2-{[1-(3-Fluorobenzenesulfonyl)pyrrolidin-3-YL]oxy}pyridine-3-carbonyl)morpholine
CID 91914066
Cyclohexyl-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone
CID 118740581
(1,1-Dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-4-ylmethanone
CID 118740582
US12178809, Example 27
CID 147292328
(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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3S)-1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone (CID 175664789) is [(3S)-1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3S)-1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3S)-1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone is NCC(=CF)COc1ccc(S(=O)(=O)N2CC[C@H](C(=O)N3CCOCC3)C2)cn1.
What is the InChIKey of [(3S)-1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is ANDMKDBOFBDBRK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25FN4O5S/c19-9-14(10-20)13-28-17-2-1-16(11-21-17)29(25,26)23-4-3-15(12-23)18(24)22-5-7-27-8-6-22/h1-2,9,11,15H,3-8,10,12-13,20H2/t15-/m0/s1.
What are the key properties of [(3S)-1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone?
[(3S)-1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 428.49 g/mol, XLogP of 0.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 175664789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).