(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone

C18H18F2N2O3 — CID 134707878

IUPAC(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(F)c(C(=O)N2C[C@@H](Cc3ccncc3)[C@@H](O)C2)c(F)c1
InChIInChI=1S/C18H18F2N2O3/c1-25-13-7-14(19)17(15(20)8-13)18(24)22-9-12(16(23)10-22)6-11-2-4-21-5-3-11/h2-5,7-8,12,16,23H,6,9-10H2,1H3/t12-,16+/m1/s1
InChIKeyUYJYJLRIKDJOQF-WBMJQRKESA-N
MW348.35 g/mol
LogP2.04
Rot. Bonds4

About (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone

(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 134707878) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID134707878
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Name(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(F)c(C(=O)N2C[C@@H](Cc3ccncc3)[C@@H](O)C2)c(F)c1
InChIInChI=1S/C18H18F2N2O3/c1-25-13-7-14(19)17(15(20)8-13)18(24)22-9-12(16(23)10-22)6-11-2-4-21-5-3-11/h2-5,7-8,12,16,23H,6,9-10H2,1H3/t12-,16+/m1/s1
InChIKeyUYJYJLRIKDJOQF-WBMJQRKESA-N
XLogP2.04
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 155917184
1-ethyl-3-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethylpyridin-2-one
CID 135109417
1-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 134698022
(1,2-dimethylpyrrol-3-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 135093804
(7-fluoro-2-methylquinolin-4-yl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 155498674
(3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 135104836
5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 155913982
(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70768951
(3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707001
(5-cyclopropyl-1H-pyrazol-3-yl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 135112662
3-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one
CID 135089713
3-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 135103434

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone (CID 134707878) is (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone is COc1cc(F)c(C(=O)N2C[C@@H](Cc3ccncc3)[C@@H](O)C2)c(F)c1.
What is the InChIKey of (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is UYJYJLRIKDJOQF-WBMJQRKESA-N. The full InChI is InChI=1S/C18H18F2N2O3/c1-25-13-7-14(19)17(15(20)8-13)18(24)22-9-12(16(23)10-22)6-11-2-4-21-5-3-11/h2-5,7-8,12,16,23H,6,9-10H2,1H3/t12-,16+/m1/s1.
What are the key properties of (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 348.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 134707878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).