(3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-1,4-dihydropyrrolo[2,3-b]pyridin-4-ide

C22H22F3MnN3O2 — CID 170958632

IUPAC(3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-1,4-dihydropyrrolo[2,3-b]pyridin-4-ide
SMILESCO[C@H]1CCN([C@@H]2[CH-]c3ccccc3OC2)C1.FC(F)(F)c1cc2[c-]ccnc2[nH]1.[Mn+2]
InChIInChI=1S/C14H18NO2.C8H4F3N2.Mn/c1-16-13-6-7-15(9-13)12-8-11-4-2-3-5-14(11)17-10-12;9-8(10,11)6-4-5-2-1-3-12-7(5)13-6;/h2-5,8,12-13H,6-7,9-10H2,1H3;1,3-4H,(H,12,13);/q2*-1;+2/t12-,13+;;/m1../s1
InChIKeyACFJCEPXEKWZDB-VAALMUBNSA-N
MW472.37 g/mol
LogP4.10
Rot. Bonds2

About (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-1,4-dihydropyrrolo[2,3-b]pyridin-4-ide

(3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-1,4-dihydropyrrolo[2,3-b]pyridin-4-ide (PubChem CID 170958632) has the molecular formula C22H22F3MnN3O2 and a molecular weight of 472.37 g/mol. Its IUPAC name is (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-1,4-dihydropyrrolo[2,3-b]pyridin-4-ide.

Molecular Properties

Compound Name(3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-1,4-dihydropyrrolo[2,3-b]pyridin-4-ide
PubChem CID170958632
Molecular FormulaC22H22F3MnN3O2
Molecular Weight472.37 g/mol
Exact Mass472.10
IUPAC Name(3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-1,4-dihydropyrrolo[2,3-b]pyridin-4-ide
SMILESCO[C@H]1CCN([C@@H]2[CH-]c3ccccc3OC2)C1.FC(F)(F)c1cc2[c-]ccnc2[nH]1.[Mn+2]
InChIInChI=1S/C14H18NO2.C8H4F3N2.Mn/c1-16-13-6-7-15(9-13)12-8-11-4-2-3-5-14(11)17-10-12;9-8(10,11)6-4-5-2-1-3-12-7(5)13-6;/h2-5,8,12-13H,6-7,9-10H2,1H3;1,3-4H,(H,12,13);/q2*-1;+2/t12-,13+;;/m1../s1
InChIKeyACFJCEPXEKWZDB-VAALMUBNSA-N
XLogP4.10
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-1,4-dihydropyrrolo[2,3-b]pyridin-4-ide?
The IUPAC name of (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-1,4-dihydropyrrolo[2,3-b]pyridin-4-ide (CID 170958632) is (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-1,4-dihydropyrrolo[2,3-b]pyridin-4-ide.
What is the SMILES notation for (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-1,4-dihydropyrrolo[2,3-b]pyridin-4-ide?
The canonical SMILES for (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-1,4-dihydropyrrolo[2,3-b]pyridin-4-ide is CO[C@H]1CCN([C@@H]2[CH-]c3ccccc3OC2)C1.FC(F)(F)c1cc2[c-]ccnc2[nH]1.[Mn+2].
What is the InChIKey of (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-1,4-dihydropyrrolo[2,3-b]pyridin-4-ide?
The InChIKey is ACFJCEPXEKWZDB-VAALMUBNSA-N. The full InChI is InChI=1S/C14H18NO2.C8H4F3N2.Mn/c1-16-13-6-7-15(9-13)12-8-11-4-2-3-5-14(11)17-10-12;9-8(10,11)6-4-5-2-1-3-12-7(5)13-6;/h2-5,8,12-13H,6-7,9-10H2,1H3;1,3-4H,(H,12,13);/q2*-1;+2/t12-,13+;;/m1../s1.
What are the key properties of (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-1,4-dihydropyrrolo[2,3-b]pyridin-4-ide?
(3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-1,4-dihydropyrrolo[2,3-b]pyridin-4-ide has a molecular weight of 472.37 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3R)-3,4-dihydro-2H-chromen-4-id-3-yl]-3-methoxypyrrolidine;manganese(2+);2-(trifluoromethyl)-1,4-dihydropyrrolo[2,3-b]pyridin-4-ide is sourced from PubChem (CID 170958632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).