(3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone

C16H16FN3O2 — CID 155917184

IUPAC(3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccncc1F)N1C[C@@H](Cc2ccncc2)[C@H](O)C1
InChIInChI=1S/C16H16FN3O2/c17-14-8-19-6-3-13(14)16(22)20-9-12(15(21)10-20)7-11-1-4-18-5-2-11/h1-6,8,12,15,21H,7,9-10H2/t12-,15-/m1/s1
InChIKeyIZCBHQJTUCGECP-IUODEOHRSA-N
MW301.32 g/mol
LogP1.29
Rot. Bonds3

About (3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone

(3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 155917184) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is (3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID155917184
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name(3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccncc1F)N1C[C@@H](Cc2ccncc2)[C@H](O)C1
InChIInChI=1S/C16H16FN3O2/c17-14-8-19-6-3-13(14)16(22)20-9-12(15(21)10-20)7-11-1-4-18-5-2-11/h1-6,8,12,15,21H,7,9-10H2/t12-,15-/m1/s1
InChIKeyIZCBHQJTUCGECP-IUODEOHRSA-N
XLogP1.29
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707878
(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-fluoro-4-pyridinyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291522
(2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-pyridinyl)methanone
CID 115646200
(3-fluoro-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 64950699
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120659128
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120749355
(3S)-1-(3-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124511893
3-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one
CID 135089713
(3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 135104836
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 (3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone (CID 155917184) is (3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccncc1F)N1C[C@@H](Cc2ccncc2)[C@H](O)C1.
What is the InChIKey of (3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is IZCBHQJTUCGECP-IUODEOHRSA-N. The full InChI is InChI=1S/C16H16FN3O2/c17-14-8-19-6-3-13(14)16(22)20-9-12(15(21)10-20)7-11-1-4-18-5-2-11/h1-6,8,12,15,21H,7,9-10H2/t12-,15-/m1/s1.
What are the key properties of (3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
(3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 301.32 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 155917184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).