propan-2-yl 2-[methyl-[(3R)-1-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate

C23H27F4N3O3 — CID 89388318

IUPACpropan-2-yl 2-[methyl-[(3R)-1-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N(C)[C@@H]1CCN(Cc2cccc(OC(F)(F)C(F)F)c2)C1
InChIInChI=1S/C23H27F4N3O3/c1-15(2)32-21(31)19-8-5-10-28-20(19)29(3)17-9-11-30(14-17)13-16-6-4-7-18(12-16)33-23(26,27)22(24)25/h4-8,10,12,15,17,22H,9,11,13-14H2,1-3H3/t17-/m1/s1
InChIKeyPUWRKEARXLPTPJ-QGZVFWFLSA-N
MW469.48 g/mol
LogP4.59
Rot. Bonds9

About propan-2-yl 2-[methyl-[(3R)-1-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate

propan-2-yl 2-[methyl-[(3R)-1-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate (PubChem CID 89388318) has the molecular formula C23H27F4N3O3 and a molecular weight of 469.48 g/mol. Its IUPAC name is propan-2-yl 2-[methyl-[(3R)-1-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[methyl-[(3R)-1-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
PubChem CID89388318
Molecular FormulaC23H27F4N3O3
Molecular Weight469.48 g/mol
Exact Mass469.20
IUPAC Namepropan-2-yl 2-[methyl-[(3R)-1-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N(C)[C@@H]1CCN(Cc2cccc(OC(F)(F)C(F)F)c2)C1
InChIInChI=1S/C23H27F4N3O3/c1-15(2)32-21(31)19-8-5-10-28-20(19)29(3)17-9-11-30(14-17)13-16-6-4-7-18(12-16)33-23(26,27)22(24)25/h4-8,10,12,15,17,22H,9,11,13-14H2,1-3H3/t17-/m1/s1
InChIKeyPUWRKEARXLPTPJ-QGZVFWFLSA-N
XLogP4.59
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[methyl-[(3R)-1-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[methyl-[(3R)-1-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate (CID 89388318) is propan-2-yl 2-[methyl-[(3R)-1-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[methyl-[(3R)-1-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[methyl-[(3R)-1-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N(C)[C@@H]1CCN(Cc2cccc(OC(F)(F)C(F)F)c2)C1.
What is the InChIKey of propan-2-yl 2-[methyl-[(3R)-1-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate?
The InChIKey is PUWRKEARXLPTPJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27F4N3O3/c1-15(2)32-21(31)19-8-5-10-28-20(19)29(3)17-9-11-30(14-17)13-16-6-4-7-18(12-16)33-23(26,27)22(24)25/h4-8,10,12,15,17,22H,9,11,13-14H2,1-3H3/t17-/m1/s1.
What are the key properties of propan-2-yl 2-[methyl-[(3R)-1-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate?
propan-2-yl 2-[methyl-[(3R)-1-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate has a molecular weight of 469.48 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[methyl-[(3R)-1-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 89388318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).