(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C20H25FN4O — CID 134708878

IUPAC(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(C2CCN(c3ccccc3F)CC2)C[C@H]1Cc1cnccn1
InChIInChI=1S/C20H25FN4O/c21-18-3-1-2-4-19(18)24-9-5-17(6-10-24)25-13-15(20(26)14-25)11-16-12-22-7-8-23-16/h1-4,7-8,12,15,17,20,26H,5-6,9-11,13-14H2/t15-,20-/m1/s1
InChIKeyKCVZGOSDGZQEOI-FOIQADDNSA-N
MW356.44 g/mol
LogP2.12
Rot. Bonds4

About (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134708878) has the molecular formula C20H25FN4O and a molecular weight of 356.44 g/mol. Its IUPAC name is (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID134708878
Molecular FormulaC20H25FN4O
Molecular Weight356.44 g/mol
Exact Mass356.20
IUPAC Name(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(C2CCN(c3ccccc3F)CC2)C[C@H]1Cc1cnccn1
InChIInChI=1S/C20H25FN4O/c21-18-3-1-2-4-19(18)24-9-5-17(6-10-24)25-13-15(20(26)14-25)11-16-12-22-7-8-23-16/h1-4,7-8,12,15,17,20,26H,5-6,9-11,13-14H2/t15-,20-/m1/s1
InChIKeyKCVZGOSDGZQEOI-FOIQADDNSA-N
XLogP2.12
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706131
2-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]aniline
CID 166583746
3-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135100420
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 134705357
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 134697461
(3S,4R)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 155505600
2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135110317
(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135096566
(3S,4R)-1-(cyclohexylmethyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134703983
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 155501090
(3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135111453
(5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134700251

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 134708878) is (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is O[C@@H]1CN(C2CCN(c3ccccc3F)CC2)C[C@H]1Cc1cnccn1.
What is the InChIKey of (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is KCVZGOSDGZQEOI-FOIQADDNSA-N. The full InChI is InChI=1S/C20H25FN4O/c21-18-3-1-2-4-19(18)24-9-5-17(6-10-24)25-13-15(20(26)14-25)11-16-12-22-7-8-23-16/h1-4,7-8,12,15,17,20,26H,5-6,9-11,13-14H2/t15-,20-/m1/s1.
What are the key properties of (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 356.44 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134708878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).