4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)

C26H29F9N4O7 — CID 171694399

IUPAC4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC[C@@H](N3CCOCC3)[C@@H]2Cc2cccnc2)nc1
InChIInChI=1S/C20H26N4O.3C2HF3O2/c1-2-8-22-18(5-1)16-24-9-6-19(23-10-12-25-13-11-23)20(24)14-17-4-3-7-21-15-17;3*3-2(4,5)1(6)7/h1-5,7-8,15,19-20H,6,9-14,16H2;3*(H,6,7)/t19-,20+;;;/m1.../s1
InChIKeyPGQMLZZQEUPSBU-SXFSLILVSA-N
MW680.52 g/mol
LogP3.89
Rot. Bonds5

About 4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)

4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 171694399) has the molecular formula C26H29F9N4O7 and a molecular weight of 680.52 g/mol. Its IUPAC name is 4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)
PubChem CID171694399
Molecular FormulaC26H29F9N4O7
Molecular Weight680.52 g/mol
Exact Mass680.19
IUPAC Name4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC[C@@H](N3CCOCC3)[C@@H]2Cc2cccnc2)nc1
InChIInChI=1S/C20H26N4O.3C2HF3O2/c1-2-8-22-18(5-1)16-24-9-6-19(23-10-12-25-13-11-23)20(24)14-17-4-3-7-21-15-17;3*3-2(4,5)1(6)7/h1-5,7-8,15,19-20H,6,9-14,16H2;3*(H,6,7)/t19-,20+;;;/m1.../s1
InChIKeyPGQMLZZQEUPSBU-SXFSLILVSA-N
XLogP3.89
TPSA153.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.52
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)
CID 127023612
9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155841529
(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 171695807
(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171692944
4-[(2R,3S)-2-(pyridin-3-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]morpholine
CID 124803692
(3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 171685971
2-[[(2S,3S)-3-ethoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171697027
(3aS,6aR)-4-(2-methylpropyl)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171696927
(2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155823902
(2S,3R)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155829406
furan-2-yl-[(2R,3S)-3-morpholin-4-yl-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 124787611
4-[(2S,3R)-1-(5-fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine
CID 97470933

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid) (CID 171694399) is 4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC[C@@H](N3CCOCC3)[C@@H]2Cc2cccnc2)nc1.
What is the InChIKey of 4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is PGQMLZZQEUPSBU-SXFSLILVSA-N. The full InChI is InChI=1S/C20H26N4O.3C2HF3O2/c1-2-8-22-18(5-1)16-24-9-6-19(23-10-12-25-13-11-23)20(24)14-17-4-3-7-21-15-17;3*3-2(4,5)1(6)7/h1-5,7-8,15,19-20H,6,9-14,16H2;3*(H,6,7)/t19-,20+;;;/m1.../s1.
What are the key properties of 4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)?
4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 680.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171694399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).