(3R,4R)-3-[1-[4-[[4-(3-fluoroazetidin-1-yl)-6-methyl-2-pyridinyl]oxymethyl]phenyl]ethyl]-3,4-dimethylpyrrolidin-2-one

C24H30FN3O2 — CID 175396941

IUPAC(3R,4R)-3-[1-[4-[[4-(3-fluoroazetidin-1-yl)-6-methyl-2-pyridinyl]oxymethyl]phenyl]ethyl]-3,4-dimethylpyrrolidin-2-one
SMILESCc1cc(N2CC(F)C2)cc(OCc2ccc(C(C)[C@@]3(C)C(=O)NC[C@@H]3C)cc2)n1
InChIInChI=1S/C24H30FN3O2/c1-15-11-26-23(29)24(15,4)17(3)19-7-5-18(6-8-19)14-30-22-10-21(9-16(2)27-22)28-12-20(25)13-28/h5-10,15,17,20H,11-14H2,1-4H3,(H,26,29)/t15-,17?,24-/m0/s1
InChIKeyYPBANKZHCDUWFE-DARFWPBESA-N
MW411.52 g/mol
LogP4.00
Rot. Bonds6

About (3R,4R)-3-[1-[4-[[4-(3-fluoroazetidin-1-yl)-6-methyl-2-pyridinyl]oxymethyl]phenyl]ethyl]-3,4-dimethylpyrrolidin-2-one

(3R,4R)-3-[1-[4-[[4-(3-fluoroazetidin-1-yl)-6-methyl-2-pyridinyl]oxymethyl]phenyl]ethyl]-3,4-dimethylpyrrolidin-2-one (PubChem CID 175396941) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is (3R,4R)-3-[1-[4-[[4-(3-fluoroazetidin-1-yl)-6-methyl-2-pyridinyl]oxymethyl]phenyl]ethyl]-3,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-[1-[4-[[4-(3-fluoroazetidin-1-yl)-6-methyl-2-pyridinyl]oxymethyl]phenyl]ethyl]-3,4-dimethylpyrrolidin-2-one
PubChem CID175396941
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name(3R,4R)-3-[1-[4-[[4-(3-fluoroazetidin-1-yl)-6-methyl-2-pyridinyl]oxymethyl]phenyl]ethyl]-3,4-dimethylpyrrolidin-2-one
SMILESCc1cc(N2CC(F)C2)cc(OCc2ccc(C(C)[C@@]3(C)C(=O)NC[C@@H]3C)cc2)n1
InChIInChI=1S/C24H30FN3O2/c1-15-11-26-23(29)24(15,4)17(3)19-7-5-18(6-8-19)14-30-22-10-21(9-16(2)27-22)28-12-20(25)13-28/h5-10,15,17,20H,11-14H2,1-4H3,(H,26,29)/t15-,17?,24-/m0/s1
InChIKeyYPBANKZHCDUWFE-DARFWPBESA-N
XLogP4.00
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[1-[4-[[4-(3-fluoroazetidin-1-yl)-6-methyl-2-pyridinyl]oxymethyl]phenyl]ethyl]-3,4-dimethylpyrrolidin-2-one?
The IUPAC name of (3R,4R)-3-[1-[4-[[4-(3-fluoroazetidin-1-yl)-6-methyl-2-pyridinyl]oxymethyl]phenyl]ethyl]-3,4-dimethylpyrrolidin-2-one (CID 175396941) is (3R,4R)-3-[1-[4-[[4-(3-fluoroazetidin-1-yl)-6-methyl-2-pyridinyl]oxymethyl]phenyl]ethyl]-3,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for (3R,4R)-3-[1-[4-[[4-(3-fluoroazetidin-1-yl)-6-methyl-2-pyridinyl]oxymethyl]phenyl]ethyl]-3,4-dimethylpyrrolidin-2-one?
The canonical SMILES for (3R,4R)-3-[1-[4-[[4-(3-fluoroazetidin-1-yl)-6-methyl-2-pyridinyl]oxymethyl]phenyl]ethyl]-3,4-dimethylpyrrolidin-2-one is Cc1cc(N2CC(F)C2)cc(OCc2ccc(C(C)[C@@]3(C)C(=O)NC[C@@H]3C)cc2)n1.
What is the InChIKey of (3R,4R)-3-[1-[4-[[4-(3-fluoroazetidin-1-yl)-6-methyl-2-pyridinyl]oxymethyl]phenyl]ethyl]-3,4-dimethylpyrrolidin-2-one?
The InChIKey is YPBANKZHCDUWFE-DARFWPBESA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-15-11-26-23(29)24(15,4)17(3)19-7-5-18(6-8-19)14-30-22-10-21(9-16(2)27-22)28-12-20(25)13-28/h5-10,15,17,20H,11-14H2,1-4H3,(H,26,29)/t15-,17?,24-/m0/s1.
What are the key properties of (3R,4R)-3-[1-[4-[[4-(3-fluoroazetidin-1-yl)-6-methyl-2-pyridinyl]oxymethyl]phenyl]ethyl]-3,4-dimethylpyrrolidin-2-one?
(3R,4R)-3-[1-[4-[[4-(3-fluoroazetidin-1-yl)-6-methyl-2-pyridinyl]oxymethyl]phenyl]ethyl]-3,4-dimethylpyrrolidin-2-one has a molecular weight of 411.52 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[1-[4-[[4-(3-fluoroazetidin-1-yl)-6-methyl-2-pyridinyl]oxymethyl]phenyl]ethyl]-3,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 175396941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).