[3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate;[3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate

C36H38F6N6O7S2 — CID 158152030

IUPAC[3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate;[3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate
SMILESO=C(CN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1)Nc1ccccn1.O=S(=O)(Oc1cccc(C2CCN(CCNc3ccccn3)C2)c1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O4S.C18H20F3N3O3S/c19-18(20,21)29(26,27)28-15-5-3-4-13(10-15)14-7-9-24(11-14)12-17(25)23-16-6-1-2-8-22-16;19-18(20,21)28(25,26)27-16-5-3-4-14(12-16)15-7-10-24(13-15)11-9-23-17-6-1-2-8-22-17/h1-6,8,10,14H,7,9,11-12H2,(H,22,23,25);1-6,8,12,15H,7,9-11,13H2,(H,22,23)
InChIKeyFVFNAIVSLRJJQS-UHFFFAOYSA-N
MW844.86 g/mol
LogP5.95
Rot. Bonds13

About [3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate;[3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate

[3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate;[3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate (PubChem CID 158152030) has the molecular formula C36H38F6N6O7S2 and a molecular weight of 844.86 g/mol. Its IUPAC name is [3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate;[3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate;[3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate
PubChem CID158152030
Molecular FormulaC36H38F6N6O7S2
Molecular Weight844.86 g/mol
Exact Mass844.21
IUPAC Name[3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate;[3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate
SMILESO=C(CN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1)Nc1ccccn1.O=S(=O)(Oc1cccc(C2CCN(CCNc3ccccn3)C2)c1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O4S.C18H20F3N3O3S/c19-18(20,21)29(26,27)28-15-5-3-4-13(10-15)14-7-9-24(11-14)12-17(25)23-16-6-1-2-8-22-16;19-18(20,21)28(25,26)27-16-5-3-4-14(12-16)15-7-10-24(13-15)11-9-23-17-6-1-2-8-22-17/h1-6,8,10,14H,7,9,11-12H2,(H,22,23,25);1-6,8,12,15H,7,9-11,13H2,(H,22,23)
InChIKeyFVFNAIVSLRJJQS-UHFFFAOYSA-N
XLogP5.95
TPSA160.13 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.86
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenol
CID 140995584
N-[2-[3-(3-bromo-4-methoxyphenyl)pyrrolidin-1-yl]ethyl]pyridin-2-amine
CID 70339719
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]pyridin-2-amine
CID 139834918
2-[(3R)-3-phenylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 95317472
1-[2-oxo-2-(pyridin-2-ylamino)ethyl]piperidine-4-carboxamide
CID 2917692
2-(4-pyridin-2-ylpiperidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 68873568
N-(2,5-difluorophenyl)-2-[4-[2-(pyridin-2-ylamino)-4-pyridinyl]piperidin-1-yl]acetamide
CID 110109854
N-methyl-2-[(3S)-3-[2-(pyridin-2-ylamino)-4-pyridinyl]piperidin-1-yl]acetamide
CID 124991618
2-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-N-pyridin-2-ylacetamide
CID 95809886
2-[(3S)-3-[6-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-N-pyridin-2-ylacetamide
CID 95809893
2-piperidin-1-yl-N-pyridin-2-ylacetamide
CID 12780526
2-[3-(6-cyano-1H-indol-3-yl)pyrrolidin-1-yl]-N-pyridin-2-ylacetamide
CID 70339480

Frequently Asked Questions

What is the IUPAC name of [3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate;[3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate;[3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate (CID 158152030) is [3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate;[3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate;[3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate;[3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate is O=C(CN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1)Nc1ccccn1.O=S(=O)(Oc1cccc(C2CCN(CCNc3ccccn3)C2)c1)C(F)(F)F.
What is the InChIKey of [3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate;[3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is FVFNAIVSLRJJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4S.C18H20F3N3O3S/c19-18(20,21)29(26,27)28-15-5-3-4-13(10-15)14-7-9-24(11-14)12-17(25)23-16-6-1-2-8-22-16;19-18(20,21)28(25,26)27-16-5-3-4-14(12-16)15-7-10-24(13-15)11-9-23-17-6-1-2-8-22-17/h1-6,8,10,14H,7,9,11-12H2,(H,22,23,25);1-6,8,12,15H,7,9-11,13H2,(H,22,23).
What are the key properties of [3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate;[3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate?
[3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate;[3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 844.86 g/mol, XLogP of 5.95, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate;[3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 158152030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).