propan-2-yl 2-[[(3R)-1-[[3-(4-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate

C27H30FN3O2 — CID 67322833

IUPACpropan-2-yl 2-[[(3R)-1-[[3-(4-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N(C)[C@@H]1CCN(Cc2cccc(-c3ccc(F)cc3)c2)C1
InChIInChI=1S/C27H30FN3O2/c1-19(2)33-27(32)25-8-5-14-29-26(25)30(3)24-13-15-31(18-24)17-20-6-4-7-22(16-20)21-9-11-23(28)12-10-21/h4-12,14,16,19,24H,13,15,17-18H2,1-3H3/t24-/m1/s1
InChIKeyGSWAEZUBFYGDBL-XMMPIXPASA-N
MW447.55 g/mol
LogP5.16
Rot. Bonds7

About propan-2-yl 2-[[(3R)-1-[[3-(4-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate

propan-2-yl 2-[[(3R)-1-[[3-(4-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate (PubChem CID 67322833) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is propan-2-yl 2-[[(3R)-1-[[3-(4-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(3R)-1-[[3-(4-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate
PubChem CID67322833
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Namepropan-2-yl 2-[[(3R)-1-[[3-(4-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N(C)[C@@H]1CCN(Cc2cccc(-c3ccc(F)cc3)c2)C1
InChIInChI=1S/C27H30FN3O2/c1-19(2)33-27(32)25-8-5-14-29-26(25)30(3)24-13-15-31(18-24)17-20-6-4-7-22(16-20)21-9-11-23(28)12-10-21/h4-12,14,16,19,24H,13,15,17-18H2,1-3H3/t24-/m1/s1
InChIKeyGSWAEZUBFYGDBL-XMMPIXPASA-N
XLogP5.16
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(3R)-1-[[3-(4-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[(3R)-1-[[3-(4-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate (CID 67322833) is propan-2-yl 2-[[(3R)-1-[[3-(4-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[(3R)-1-[[3-(4-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[(3R)-1-[[3-(4-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N(C)[C@@H]1CCN(Cc2cccc(-c3ccc(F)cc3)c2)C1.
What is the InChIKey of propan-2-yl 2-[[(3R)-1-[[3-(4-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate?
The InChIKey is GSWAEZUBFYGDBL-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-19(2)33-27(32)25-8-5-14-29-26(25)30(3)24-13-15-31(18-24)17-20-6-4-7-22(16-20)21-9-11-23(28)12-10-21/h4-12,14,16,19,24H,13,15,17-18H2,1-3H3/t24-/m1/s1.
What are the key properties of propan-2-yl 2-[[(3R)-1-[[3-(4-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate?
propan-2-yl 2-[[(3R)-1-[[3-(4-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate has a molecular weight of 447.55 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(3R)-1-[[3-(4-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 67322833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).