methyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate

C21H23F3N4O4 — CID 139436994

IUPACmethyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc(N3CC[C@@H](Oc4ccc(OCC(F)(F)F)nc4)C3)cn2)C1
InChIInChI=1S/C21H23F3N4O4/c1-30-20(29)14-10-28(11-14)18-4-2-15(8-25-18)27-7-6-17(12-27)32-16-3-5-19(26-9-16)31-13-21(22,23)24/h2-5,8-9,14,17H,6-7,10-13H2,1H3/t17-/m1/s1
InChIKeyDWXJJRYTJHDFSQ-QGZVFWFLSA-N
MW452.43 g/mol
LogP2.68
Rot. Bonds7

About methyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate

methyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate (PubChem CID 139436994) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is methyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate
PubChem CID139436994
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Namemethyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc(N3CC[C@@H](Oc4ccc(OCC(F)(F)F)nc4)C3)cn2)C1
InChIInChI=1S/C21H23F3N4O4/c1-30-20(29)14-10-28(11-14)18-4-2-15(8-25-18)27-7-6-17(12-27)32-16-3-5-19(26-9-16)31-13-21(22,23)24/h2-5,8-9,14,17H,6-7,10-13H2,1H3/t17-/m1/s1
InChIKeyDWXJJRYTJHDFSQ-QGZVFWFLSA-N
XLogP2.68
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid
CID 135306694
1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxamide
CID 135306629
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 56556000
methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate
CID 135306598
N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668610
[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 99874418
5-methoxy-2-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]oxypyrimidine
CID 163348273
[4-(4-chlorophenoxy)piperidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 67169308
methyl 1-[N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254225
N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 130245383
5-methoxy-2-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypyrimidine
CID 163345898
[1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate
CID 175147723

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate (CID 139436994) is methyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate is COC(=O)C1CN(c2ccc(N3CC[C@@H](Oc4ccc(OCC(F)(F)F)nc4)C3)cn2)C1.
What is the InChIKey of methyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate?
The InChIKey is DWXJJRYTJHDFSQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-30-20(29)14-10-28(11-14)18-4-2-15(8-25-18)27-7-6-17(12-27)32-16-3-5-19(26-9-16)31-13-21(22,23)24/h2-5,8-9,14,17H,6-7,10-13H2,1H3/t17-/m1/s1.
What are the key properties of methyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate?
methyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate has a molecular weight of 452.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[(3R)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylate is sourced from PubChem (CID 139436994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).