(3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C18H22FN3O3 — CID 134706673

IUPAC(3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCOc1cc(F)c(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1OC
InChIInChI=1S/C18H22FN3O3/c1-24-17-6-12(15(19)7-18(17)25-2)9-22-10-13(16(23)11-22)5-14-8-20-3-4-21-14/h3-4,6-8,13,16,23H,5,9-11H2,1-2H3/t13-,16-/m1/s1
InChIKeyLGLOVWQJBWNQLK-CZUORRHYSA-N
MW347.39 g/mol
LogP1.67
Rot. Bonds6

About (3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134706673) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is (3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID134706673
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name(3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCOc1cc(F)c(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1OC
InChIInChI=1S/C18H22FN3O3/c1-24-17-6-12(15(19)7-18(17)25-2)9-22-10-13(16(23)11-22)5-14-8-20-3-4-21-14/h3-4,6-8,13,16,23H,5,9-11H2,1-2H3/t13-,16-/m1/s1
InChIKeyLGLOVWQJBWNQLK-CZUORRHYSA-N
XLogP1.67
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134711123
(3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134697893
(3S,4R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134712569
(3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135092164
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 134705357
(3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135111453
2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 135107899
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidin-3-ol
CID 134710153
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 155501090
(3S,4R)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135107162
(3S,4R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135091600
(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134710680

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 134706673) is (3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is COc1cc(F)c(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1OC.
What is the InChIKey of (3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is LGLOVWQJBWNQLK-CZUORRHYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-24-17-6-12(15(19)7-18(17)25-2)9-22-10-13(16(23)11-22)5-14-8-20-3-4-21-14/h3-4,6-8,13,16,23H,5,9-11H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of (3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 347.39 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134706673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).